N-{1-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]ethyl}-2-(pyridin-3-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase编号: 758607
• 分子式: C20H25N7O
• 平均质量: 379.4588
• 单一同位素质量: 379.21205846
• SMILES: c1(nc(nc2c1CCNC2)c1cnccc1)NC(c1nc(no1)CC(C)C)C
• Canonical SMILES: CC(Cc1noc(n1)C(Nc1nc(nc2c1CCNC2)c1cccnc1)C)C
• InChI: InChI=1S/C20H25N7O/c1-12(2)9-17-25-20(28-27-17)13(3)23-19-15-6-8-22-11-16(15)24-18(26-19)14-5-4-7-21-10-14/h4-5,7,10,12-13,22H,6,8-9,11H2,1-3H3,(H,23,24,26)
• InChIKey: CWMNPZLGNPWJKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]ethyl}-2-(pyridin-3-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-{1-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]ethyl}-2-(pyridin-3-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: N-[1-(3-isobutyl-1,2,4-oxadiazol-5-yl)ethyl]-2-pyridin-3-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 15.828982
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.6390306
• LogD (pH = 7.4): 2.4024525
• Log P: 3.1935515
• 摩尔折射率: 119.9697 cm^3
• 极化性: 40.968746 Å^3
• 极化表面积: 101.65 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 0.82
• LOG S: -1.66
• 极化表面积: 101.65 Å^2
• 可自由旋转的化学键: 6