N-cyclopropyl-N-(1H-indol-5-ylmethyl)-7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide

• ChemBase编号: 856829
• 分子式: C21H22N6O
• 平均质量: 374.43898
• 单一同位素质量: 374.18550935
• SMILES: c12n(c(cc(n1)C(=O)N(C1CC1)Cc1cc3c([nH]cc3)cc1)C(C)C)ncn2
• Canonical SMILES: O=C(N(C1CC1)Cc1ccc2c(c1)cc[nH]2)c1cc(C(C)C)n2c(n1)ncn2
• InChI: InChI=1S/C21H22N6O/c1-13(2)19-10-18(25-21-23-12-24-27(19)21)20(28)26(16-4-5-16)11-14-3-6-17-15(9-14)7-8-22-17/h3,6-10,12-13,16,22H,4-5,11H2,1-2H3
• InChIKey: AZUIJUHIYAEHKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-(1H-indol-5-ylmethyl)-7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
• IUPAC传统名: N-cyclopropyl-N-(1H-indol-5-ylmethyl)-7-isopropyl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
• 别名: N-cyclopropyl-N-(1H-indol-5-ylmethyl)-7-isopropyl[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 16.408274
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.272251
• LogD (pH = 7.4): 3.2722516
• Log P: 3.2722516
• 摩尔折射率: 119.1603 cm^3
• 极化性: 41.231407 Å^3
• 极化表面积: 79.18 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: 1.35
• LOG S: -4.19
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 5