N-methyl-N-{[2-(pyrrolidin-1-ylmethyl)phenyl]methyl}-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

• ChemBase编号: 319664
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: c1(nc2n(n1)cccn2)C(=O)N(Cc1c(CN2CCCC2)cccc1)C
• Canonical SMILES: CN(C(=O)c1nn2c(n1)nccc2)Cc1ccccc1CN1CCCC1
• InChI: InChI=1S/C19H22N6O/c1-23(18(26)17-21-19-20-9-6-12-25(19)22-17)13-15-7-2-3-8-16(15)14-24-10-4-5-11-24/h2-3,6-9,12H,4-5,10-11,13-14H2,1H3
• InChIKey: IUEQTDJKLCCSKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[2-(pyrrolidin-1-ylmethyl)phenyl]methyl}-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
• IUPAC传统名: N-methyl-N-{[2-(pyrrolidin-1-ylmethyl)phenyl]methyl}-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
• 别名: N-methyl-N-[2-(pyrrolidin-1-ylmethyl)benzyl][1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.9138723
• LogD (pH = 7.4): 0.7295439
• Log P: 2.3701608
• 摩尔折射率: 112.8339 cm^3
• 极化性: 37.64267 Å^3
• 极化表面积: 66.63 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: 0
• Log P: 0.89
• LOG S: -2.52
• 极化表面积: 66.63 Å^2
• 可自由旋转的化学键: 5