7-(propan-2-yl)-N-{[3-(pyrrolidin-1-yl)phenyl]methyl}-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide

• ChemBase编号: 793825
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: c12n(c(cc(n1)C(=O)NCc1cc(N3CCCC3)ccc1)C(C)C)ncn2
• Canonical SMILES: O=C(c1cc(C(C)C)n2c(n1)ncn2)NCc1cccc(c1)N1CCCC1
• InChI: InChI=1S/C20H24N6O/c1-14(2)18-11-17(24-20-22-13-23-26(18)20)19(27)21-12-15-6-5-7-16(10-15)25-8-3-4-9-25/h5-7,10-11,13-14H,3-4,8-9,12H2,1-2H3,(H,21,27)
• InChIKey: ZNJONBPNLFQPRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(propan-2-yl)-N-{[3-(pyrrolidin-1-yl)phenyl]methyl}-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
• IUPAC传统名: 7-isopropyl-N-{[3-(pyrrolidin-1-yl)phenyl]methyl}-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
• 别名: 7-isopropyl-N-[3-(1-pyrrolidinyl)benzyl][1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.90602
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.904687
• LogD (pH = 7.4): 2.99678
• Log P: 2.9980903
• 摩尔折射率: 117.9355 cm^3
• 极化性: 39.019814 Å^3
• 极化表面积: 75.42 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: 4
• 质子供体: 1
• Log P: 1.99
• LOG S: -3.56
• 极化表面积: 75.42 Å^2
• 可自由旋转的化学键: 5