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

• ChemBase编号: 791849
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: c12c(nc([nH]c1=O)c1ncccc1)CN(C(=O)[C@@H](N)CCCCO)CC2
• Canonical SMILES: OCCCC[C@@H](C(=O)N1CCc2c(C1)nc([nH]c2=O)c1ccccn1)N
• InChI: InChI=1S/C18H23N5O3/c19-13(5-2-4-10-24)18(26)23-9-7-12-15(11-23)21-16(22-17(12)25)14-6-1-3-8-20-14/h1,3,6,8,13,24H,2,4-5,7,9-11,19H2,(H,21,22,25)/t13-/m0/s1
• InChIKey: WDAIXUDQTBHQHJ-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(2S)-2-amino-6-hydroxyhexanoyl]-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-6-hydroxyhexanoyl]-2-(pyridin-2-yl)-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 7-(6-hydroxy-L-norleucyl)-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: 8.881973
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.5170903
• LogD (pH = 7.4): -1.9098076
• Log P: -1.3246627
• 摩尔折射率: 96.9859 cm^3
• 极化性: 36.986168 Å^3
• 极化表面积: 120.91 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -0.4
• LOG S: -2.77
• 极化表面积: 125.2 Å^2
• 可自由旋转的化学键: 6