N-(1-{2-[(2-methoxyethyl)amino]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperidin-4-yl)acetamide

• ChemBase ID: 383754
• Molecular Formular: C18H30N6O2
• Molecular Mass: 362.4698
• Monoisotopic Mass: 362.24302423
• SMILES: c1(nc(nc2c1CCNCC2)NCCOC)N1CCC(NC(=O)C)CC1
• Canonical SMILES: COCCNc1nc(N2CCC(CC2)NC(=O)C)c2c(n1)CCNCC2
• InChI: InChI=1S/C18H30N6O2/c1-13(25)21-14-5-10-24(11-6-14)17-15-3-7-19-8-4-16(15)22-18(23-17)20-9-12-26-2/h14,19H,3-12H2,1-2H3,(H,21,25)(H,20,22,23)
• InChIKey: WZFVBWGDAYPQFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{2-[(2-methoxyethyl)amino]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperidin-4-yl)acetamide
• IUPAC Traditional name: N-(1-{2-[(2-methoxyethyl)amino]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperidin-4-yl)acetamide
• Synonyms: N-(1-{2-[(2-methoxyethyl)amino]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl}piperidin-4-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.176534
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -3.7028348
• LogD (pH = 7.4): -2.3611274
• Log P: -0.19642815
• Molar Refractivity: 104.2081 cm^3
• Polarizability: 38.434174 Å^3
• Polar Surface Area: 91.41 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -1.42
• LOG S: -1.94
• Polar Surface Area: 91.41 Å^2
• Rotatable Bonds: 6