7-[(2S)-2-amino-3,3-dimethylbutanoyl]-2-(pyridin-2-yl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 410199
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: c12c(nc([nH]c1=O)c1ncccc1)CN(C(=O)[C@H](C(C)(C)C)N)CC2
• Canonical SMILES: O=C([C@H](C(C)(C)C)N)N1CCc2c(C1)nc([nH]c2=O)c1ccccn1
• InChI: InChI=1S/C18H23N5O2/c1-18(2,3)14(19)17(25)23-9-7-11-13(10-23)21-15(22-16(11)24)12-6-4-5-8-20-12/h4-6,8,14H,7,9-10,19H2,1-3H3,(H,21,22,24)/t14-/m1/s1
• InChIKey: NLOADNYSLFSOMQ-CQSZACIVSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(2S)-2-amino-3,3-dimethylbutanoyl]-2-(pyridin-2-yl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 7-[(2S)-2-amino-3,3-dimethylbutanoyl]-2-(pyridin-2-yl)-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 7-(3-methyl-L-valyl)-2-pyridin-2-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.819777
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.1054819
• LogD (pH = 7.4): -0.44897717
• Log P: -0.044298086
• 摩尔折射率: 94.7249 cm^3
• 极化性: 36.343266 Å^3
• 极化表面积: 100.68 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: 2
• Log P: 1.24
• LOG S: -2.75
• 极化表面积: 104.97 Å^2
• 可自由旋转的化学键: 3