N-(2-methoxyethyl)-2-methyl-7-{[(1s,4s)-4-aminocyclohexyl]methyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase ID: 437366
• Molecular Formular: C19H33N5O
• Molecular Mass: 347.49822
• Monoisotopic Mass: 347.2685107
• SMILES: c12c(nc(nc1CCN(CC2)C[C@@H]1CC[C@H](N)CC1)C)NCCOC
• Canonical SMILES: COCCNc1nc(C)nc2c1CCN(CC2)C[C@@H]1CC[C@@H](CC1)N
• InChI: InChI=1S/C19H33N5O/c1-14-22-18-8-11-24(13-15-3-5-16(20)6-4-15)10-7-17(18)19(23-14)21-9-12-25-2/h15-16H,3-13,20H2,1-2H3,(H,21,22,23)/t15-,16+
• InChIKey: RQELYYYQLXVZLC-IYBDPMFKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methoxyethyl)-2-methyl-7-{[(1s,4s)-4-aminocyclohexyl]methyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC Traditional name: N-(2-methoxyethyl)-2-methyl-7-{[(1s,4s)-4-aminocyclohexyl]methyl}-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• Synonyms: 7-[(cis-4-aminocyclohexyl)methyl]-N-(2-methoxyethyl)-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.393658
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -5.2129226
• LogD (pH = 7.4): -3.3022618
• Log P: 1.4961835
• Molar Refractivity: 103.999 cm^3
• Polarizability: 39.351448 Å^3
• Polar Surface Area: 76.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.47
• LOG S: -1.98
• Polar Surface Area: 76.3 Å^2
• Rotatable Bonds: 6