N-cyclohexyl-3-({5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}amino)propanamide

• ChemBase编号: 726733
• 分子式: C17H27N5O
• 平均质量: 317.42918
• 单一同位素质量: 317.22156051
• SMILES: c12c(ncnc1CCNCC2)NCCC(=O)NC1CCCCC1
• Canonical SMILES: O=C(NC1CCCCC1)CCNc1ncnc2c1CCNCC2
• InChI: InChI=1S/C17H27N5O/c23-16(22-13-4-2-1-3-5-13)8-11-19-17-14-6-9-18-10-7-15(14)20-12-21-17/h12-13,18H,1-11H2,(H,22,23)(H,19,20,21)
• InChIKey: NNYUSMIHQPQZSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-3-({5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}amino)propanamide
• IUPAC传统名: N-cyclohexyl-3-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-ylamino}propanamide
• 别名: N~1~-cyclohexyl-N~3~-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)-beta-alaninamide

理论计算性质

JChem

• Acid pKa: 15.483457
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.2198222
• LogD (pH = 7.4): -1.1190356
• Log P: 0.9646931
• 摩尔折射率: 92.4815 cm^3
• 极化性: 34.739258 Å^3
• 极化表面积: 78.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.92
• LOG S: -2.3
• 极化表面积: 78.94 Å^2
• 可自由旋转的化学键: 5