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

• ChemBase编号: 547725
• 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)c1ccncc1)CN(C(=O)[C@@H](N)CCCCO)CC2
• Canonical SMILES: OCCCC[C@@H](C(=O)N1CCc2c(C1)nc([nH]c2=O)c1ccncc1)N
• InChI: InChI=1S/C18H23N5O3/c19-14(3-1-2-10-24)18(26)23-9-6-13-15(11-23)21-16(22-17(13)25)12-4-7-20-8-5-12/h4-5,7-8,14,24H,1-3,6,9-11,19H2,(H,21,22,25)/t14-/m0/s1
• InChIKey: SIWRZZPJKLFICU-AWEZNQCLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.099503
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.9156334
• LogD (pH = 7.4): -2.3011053
• Log P: -1.5865135
• 摩尔折射率: 97.3579 cm^3
• 极化性: 36.98141 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: -0.58
• LOG S: -2.62
• 极化表面积: 125.2 Å^2
• 可自由旋转的化学键: 6