(3S)-3-({2-phenyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}amino)azepan-2-one

• ChemBase编号: 695869
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: c1(nc(nc2c1CCNCC2)c1ccccc1)N[C@@H]1C(=O)NCCCC1
• Canonical SMILES: O=C1NCCCC[C@@H]1Nc1nc(nc2c1CCNCC2)c1ccccc1
• InChI: InChI=1S/C20H25N5O/c26-20-17(8-4-5-11-22-20)24-19-15-9-12-21-13-10-16(15)23-18(25-19)14-6-2-1-3-7-14/h1-3,6-7,17,21H,4-5,8-13H2,(H,22,26)(H,23,24,25)/t17-/m0/s1
• InChIKey: FIZMSTKJGMRZPC-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-3-({2-phenyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}amino)azepan-2-one
• IUPAC传统名: (3S)-3-({2-phenyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}amino)azepan-2-one
• 别名: (3S)-3-[(2-phenyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]azepan-2-one

理论计算性质

JChem

• Acid pKa: 14.168434
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.8713459
• LogD (pH = 7.4): 0.3121647
• Log P: 2.4247313
• 摩尔折射率: 114.0663 cm^3
• 极化性: 39.4847 Å^3
• 极化表面积: 78.94 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.06
• LOG S: -3.12
• 极化表面积: 78.94 Å^2
• 可自由旋转的化学键: 3