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

• ChemBase编号: 495153
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: n1c(c2c(nc1c1ccncc1)CN(C(=O)C)CC2)NCC1CCNCC1
• Canonical SMILES: CC(=O)N1CCc2c(C1)nc(nc2NCC1CCNCC1)c1ccncc1
• InChI: InChI=1S/C20H26N6O/c1-14(27)26-11-6-17-18(13-26)24-19(16-4-9-22-10-5-16)25-20(17)23-12-15-2-7-21-8-3-15/h4-5,9-10,15,21H,2-3,6-8,11-13H2,1H3,(H,23,24,25)
• InChIKey: PWYRPKYKNOMHNN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.415466
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.548524
• LogD (pH = 7.4): -1.974317
• Log P: 0.8378304
• 摩尔折射率: 117.0595 cm^3
• 极化性: 40.58237 Å^3
• 极化表面积: 83.04 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: 2
• Log P: 0.18
• LOG S: -3.34
• 极化表面积: 83.04 Å^2
• 可自由旋转的化学键: 4