7-[(2S)-2-amino-3-methoxypropanoyl]-2,3-dimethyl-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one

• ChemBase编号: 672520
• 分子式: C14H22N4O3
• 平均质量: 294.34948
• 单一同位素质量: 294.16919058
• SMILES: c12c(=O)n(c(nc1CCN(C(=O)[C@@H](N)COC)CC2)C)C
• Canonical SMILES: COC[C@@H](C(=O)N1CCc2c(CC1)c(=O)n(c(n2)C)C)N
• InChI: InChI=1S/C14H22N4O3/c1-9-16-12-5-7-18(14(20)11(15)8-21-3)6-4-10(12)13(19)17(9)2/h11H,4-8,15H2,1-3H3/t11-/m0/s1
• InChIKey: VNFGQJLATQVAKS-NSHDSACASA-N

名称和登记号

名称

• IUPAC标准名: 7-[(2S)-2-amino-3-methoxypropanoyl]-2,3-dimethyl-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one
• IUPAC传统名: 7-[(2S)-2-amino-3-methoxypropanoyl]-2,3-dimethyl-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-one
• 别名: 7-[(2S)-2-amino-3-methoxypropanoyl]-2,3-dimethyl-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one

理论计算性质

JChem

• Acid pKa: 18.19192
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.1443033
• LogD (pH = 7.4): -2.4702845
• Log P: -1.971776
• 摩尔折射率: 79.2466 cm^3
• 极化性: 30.225565 Å^3
• 极化表面积: 88.23 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: 5
• 质子供体: 1
• Log P: -1.87
• LOG S: -1.06
• 极化表面积: 90.45 Å^2
• 可自由旋转的化学键: 3