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

• ChemBase编号: 674944
• 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)c1cnccc1)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)c1cccnc1
• InChI: InChI=1S/C18H23N5O2/c1-18(2,3)14(19)17(25)23-8-6-12-13(10-23)21-15(22-16(12)24)11-5-4-7-20-9-11/h4-5,7,9,14H,6,8,10,19H2,1-3H3,(H,21,22,24)/t14-/m1/s1
• InChIKey: CQTBGAXWZYNRDW-CQSZACIVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.02632
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.4981449
• LogD (pH = 7.4): -0.8348638
• Log P: -0.2817812
• 摩尔折射率: 95.0969 cm^3
• 极化性: 36.339596 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: 1.25
• LOG S: -2.76
• 极化表面积: 104.97 Å^2
• 可自由旋转的化学键: 3