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

• ChemBase编号: 518654
• 分子式: C17H21N5O2
• 平均质量: 327.38094
• 单一同位素质量: 327.16952494
• SMILES: n1c(nc2c(c1NCCCO)CCN(C2)C(=O)C)c1ncccc1
• Canonical SMILES: OCCCNc1nc(nc2c1CCN(C2)C(=O)C)c1ccccn1
• InChI: InChI=1S/C17H21N5O2/c1-12(24)22-9-6-13-15(11-22)20-17(14-5-2-3-7-18-14)21-16(13)19-8-4-10-23/h2-3,5,7,23H,4,6,8-11H2,1H3,(H,19,20,21)
• InChIKey: KCJLRLZBJHFWBL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.93299
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.5499652
• LogD (pH = 7.4): 0.551542
• Log P: 0.55156213
• 摩尔折射率: 102.8708 cm^3
• 极化性: 34.894897 Å^3
• 极化表面积: 91.24 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.02
• LOG S: -2.03
• 极化表面积: 91.24 Å^2
• 可自由旋转的化学键: 5