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

• ChemBase编号: 316441
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: c1(nc(nc2c1CCN(C2)C(=O)C)c1ncccc1)N1CCC(CC1)CCO
• Canonical SMILES: OCCC1CCN(CC1)c1nc(nc2c1CCN(C2)C(=O)C)c1ccccn1
• InChI: InChI=1S/C21H27N5O2/c1-15(28)26-12-7-17-19(14-26)23-20(18-4-2-3-9-22-18)24-21(17)25-10-5-16(6-11-25)8-13-27/h2-4,9,16,27H,5-8,10-14H2,1H3
• InChIKey: CUGKBQFIBCFLOK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.086569
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.9319084
• LogD (pH = 7.4): 1.933132
• Log P: 1.9331477
• 摩尔折射率: 119.1682 cm^3
• 极化性: 41.526886 Å^3
• 极化表面积: 82.45 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.41
• LOG S: -2.33
• 极化表面积: 82.45 Å^2
• 可自由旋转的化学键: 4