2-{[2-hydroxy-3-(3-methoxyphenoxy)propyl]amino}-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 848326
• 分子式: C17H22N4O4
• 平均质量: 346.38098
• 单一同位素质量: 346.1641052
• SMILES: [nH]1c(=O)c2c(nc1NCC(COc1cc(OC)ccc1)O)CNCC2
• Canonical SMILES: COc1cccc(c1)OCC(CNc1nc2CNCCc2c(=O)[nH]1)O
• InChI: InChI=1S/C17H22N4O4/c1-24-12-3-2-4-13(7-12)25-10-11(22)8-19-17-20-15-9-18-6-5-14(15)16(23)21-17/h2-4,7,11,18,22H,5-6,8-10H2,1H3,(H2,19,20,21,23)
• InChIKey: DUFAPACPDRAFPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2-hydroxy-3-(3-methoxyphenoxy)propyl]amino}-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 2-{[2-hydroxy-3-(3-methoxyphenoxy)propyl]amino}-3H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 2-{[2-hydroxy-3-(3-methoxyphenoxy)propyl]amino}-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.107666
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): -2.8837533
• LogD (pH = 7.4): -1.1686627
• Log P: -0.5606373
• 摩尔折射率: 92.3214 cm^3
• 极化性: 35.49988 Å^3
• 极化表面积: 104.21 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 4
• Log P: -0.12
• LOG S: -2.93
• 极化表面积: 108.5 Å^2
• 可自由旋转的化学键: 7