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

• ChemBase ID: 696683
• Molecular Formular: C16H25N5O
• Molecular Mass: 303.4026
• Monoisotopic Mass: 303.20591045
• SMILES: n1c(c2c(nc1CC1CC1)CCNCC2)NCCNC(=O)C
• Canonical SMILES: CC(=O)NCCNc1nc(CC2CC2)nc2c1CCNCC2
• InChI: InChI=1S/C16H25N5O/c1-11(22)18-8-9-19-16-13-4-6-17-7-5-14(13)20-15(21-16)10-12-2-3-12/h12,17H,2-10H2,1H3,(H,18,22)(H,19,20,21)
• InChIKey: BEFSQJGEBBSGCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.596295
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.712248
• LogD (pH = 7.4): -1.4978122
• Log P: 0.62857693
• Molar Refractivity: 87.9567 cm^3
• Polarizability: 32.82391 Å^3
• Polar Surface Area: 78.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.04
• LOG S: -2.76
• Polar Surface Area: 78.94 Å^2
• Rotatable Bonds: 6