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

• ChemBase编号: 718869
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: c1(nc(nc2c1CCN(C2)C(=O)C)c1cnccc1)NC1CN(CCC1)C
• Canonical SMILES: CN1CCCC(C1)Nc1nc(nc2c1CCN(C2)C(=O)C)c1cccnc1
• InChI: InChI=1S/C20H26N6O/c1-14(27)26-10-7-17-18(13-26)23-19(15-5-3-8-21-11-15)24-20(17)22-16-6-4-9-25(2)12-16/h3,5,8,11,16H,4,6-7,9-10,12-13H2,1-2H3,(H,22,23,24)
• InChIKey: WWIQNYDHQHDMNS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.256529
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.5590439
• LogD (pH = 7.4): 0.24810265
• Log P: 1.21999
• 摩尔折射率: 117.3154 cm^3
• 极化性: 40.58401 Å^3
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.42
• LOG S: -2.23
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 3