4-[1-(2-methylphenyl)-1H-pyrazol-4-yl]-N-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}pyrimidin-2-amine

• ChemBase编号: 819095
• 分子式: C21H22N8
• 平均质量: 386.45298
• 单一同位素质量: 386.19674274
• SMILES: n1(ncc(c1)c1nc(ncc1)NCc1n2c(nn1)CCCC2)c1c(C)cccc1
• Canonical SMILES: Cc1ccccc1n1ncc(c1)c1ccnc(n1)NCc1nnc2n1CCCC2
• InChI: InChI=1S/C21H22N8/c1-15-6-2-3-7-18(15)29-14-16(12-24-29)17-9-10-22-21(25-17)23-13-20-27-26-19-8-4-5-11-28(19)20/h2-3,6-7,9-10,12,14H,4-5,8,11,13H2,1H3,(H,22,23,25)
• InChIKey: YQFIYMVSKRVARU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(2-methylphenyl)-1H-pyrazol-4-yl]-N-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}pyrimidin-2-amine
• IUPAC传统名: 4-[1-(2-methylphenyl)pyrazol-4-yl]-N-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}pyrimidin-2-amine
• 别名: 4-[1-(2-methylphenyl)-1H-pyrazol-4-yl]-N-(5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrimidi

理论计算性质

JChem

• Acid pKa: 13.383651
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.5683155
• LogD (pH = 7.4): 2.5706158
• Log P: 2.5706456
• 摩尔折射率: 114.9735 cm^3
• 极化性: 43.330032 Å^3
• 极化表面积: 86.34 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.27
• LOG S: -3.96
• 极化表面积: 86.34 Å^2
• 可自由旋转的化学键: 5