1-{4-[(2-hydroxy-3-methoxypropyl)amino]-2-(pyridin-3-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl}ethan-1-one

• ChemBase编号: 818237
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: n1c(nc2c(c1NCC(O)COC)CCN(C2)C(=O)C)c1cnccc1
• Canonical SMILES: COCC(CNc1nc(nc2c1CCN(C2)C(=O)C)c1cccnc1)O
• InChI: InChI=1S/C18H23N5O3/c1-12(24)23-7-5-15-16(10-23)21-17(13-4-3-6-19-8-13)22-18(15)20-9-14(25)11-26-2/h3-4,6,8,14,25H,5,7,9-11H2,1-2H3,(H,20,21,22)
• InChIKey: SLWNDODZRISTKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(2-hydroxy-3-methoxypropyl)amino]-2-(pyridin-3-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl}ethan-1-one
• IUPAC传统名: 1-{4-[(2-hydroxy-3-methoxypropyl)amino]-2-(pyridin-3-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl}ethanone
• 别名: 1-{[7-acetyl-2-(3-pyridinyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]amino}-3-methoxy-2-propanol

理论计算性质

Provided by Chembridge

• 极化表面积: 100.47 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 2
• Log P: -0.68
• LOG S: -2.54

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.091391
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.009731308
• LogD (pH = 7.4): 0.032737263
• Log P: 0.03303816
• 摩尔折射率: 109.0911 cm^3
• 极化性: 37.436188 Å^3
• 极化表面积: 100.47 Å^2