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

• ChemBase编号: 760122
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: c1(nc(nc2c1CCNC2)c1ccccc1)N[C@@H]1C(=O)NCCCC1
• Canonical SMILES: O=C1NCCCC[C@@H]1Nc1nc(nc2c1CCNC2)c1ccccc1
• InChI: InChI=1S/C19H23N5O/c25-19-15(8-4-5-10-21-19)22-18-14-9-11-20-12-16(14)23-17(24-18)13-6-2-1-3-7-13/h1-3,6-7,15,20H,4-5,8-12H2,(H,21,25)(H,22,23,24)/t15-/m0/s1
• InChIKey: KFDNGHSOHIAKLF-HNNXBMFYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.088231
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.31995386
• LogD (pH = 7.4): 1.4354686
• Log P: 2.233951
• 摩尔折射率: 109.3669 cm^3
• 极化性: 37.718613 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: -0.34
• LOG S: -2.68
• 极化表面积: 78.94 Å^2
• 可自由旋转的化学键: 3