N-[cyclopropyl(3-methylpyridin-2-yl)methyl]-7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide

• ChemBase编号: 708336
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: c12n(c(cc(n1)C(=O)NC(c1ncccc1C)C1CC1)C(C)C)ncn2
• Canonical SMILES: O=C(c1cc(C(C)C)n2c(n1)ncn2)NC(c1ncccc1C)C1CC1
• InChI: InChI=1S/C19H22N6O/c1-11(2)15-9-14(23-19-21-10-22-25(15)19)18(26)24-17(13-6-7-13)16-12(3)5-4-8-20-16/h4-5,8-11,13,17H,6-7H2,1-3H3,(H,24,26)
• InChIKey: UXEBLTJLANUGQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[cyclopropyl(3-methylpyridin-2-yl)methyl]-7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
• IUPAC传统名: N-[cyclopropyl(3-methylpyridin-2-yl)methyl]-7-isopropyl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
• 别名: N-[cyclopropyl(3-methylpyridin-2-yl)methyl]-7-isopropyl[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.877164
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8076289
• LogD (pH = 7.4): 2.853385
• Log P: 2.8540034
• 摩尔折射率: 110.0153 cm^3
• 极化性: 36.913624 Å^3
• 极化表面积: 85.07 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: 1.48
• LOG S: -1.72
• 极化表面积: 85.07 Å^2
• 可自由旋转的化学键: 5