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

• ChemBase编号: 605319
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: c1(nc(nc2c1CCN(C2)C(=O)C)c1ncccc1)N1CC(CCC1)C
• Canonical SMILES: CC1CCCN(C1)c1nc(nc2c1CCN(C2)C(=O)C)c1ccccn1
• InChI: InChI=1S/C20H25N5O/c1-14-6-5-10-25(12-14)20-16-8-11-24(15(2)26)13-18(16)22-19(23-20)17-7-3-4-9-21-17/h3-4,7,9,14H,5-6,8,10-13H2,1-2H3
• InChIKey: XUDNPOBAKQVVLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(3-methylpiperidin-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-(3-methylpiperidin-1-yl)-2-(pyridin-2-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
• 别名: 7-acetyl-4-(3-methylpiperidin-1-yl)-2-pyridin-2-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.991223
• LogD (pH = 7.4): 2.992441
• Log P: 2.9924564
• 摩尔折射率: 112.5615 cm^3
• 极化性: 39.063393 Å^3
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.89
• LOG S: -3.38
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 2