N-[1-(methylcarbamoyl)cyclohexyl]-7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide

• ChemBase编号: 715823
• 分子式: C17H24N6O2
• 平均质量: 344.41146
• 单一同位素质量: 344.19607404
• SMILES: c12n(c(cc(n1)C(=O)NC1(C(=O)NC)CCCCC1)C(C)C)ncn2
• Canonical SMILES: CNC(=O)C1(CCCCC1)NC(=O)c1cc(C(C)C)n2c(n1)ncn2
• InChI: InChI=1S/C17H24N6O2/c1-11(2)13-9-12(21-16-19-10-20-23(13)16)14(24)22-17(15(25)18-3)7-5-4-6-8-17/h9-11H,4-8H2,1-3H3,(H,18,25)(H,22,24)
• InChIKey: DCODDYROEJNUMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(methylcarbamoyl)cyclohexyl]-7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
• IUPAC传统名: 7-isopropyl-N-[1-(methylcarbamoyl)cyclohexyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
• 别名: 7-isopropyl-N-{1-[(methylamino)carbonyl]cyclohexyl}[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.030861
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6819097
• LogD (pH = 7.4): 1.6819102
• Log P: 1.6819103
• 摩尔折射率: 105.2108 cm^3
• 极化性: 35.074825 Å^3
• 极化表面积: 101.28 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.12
• LOG S: -3.12
• 极化表面积: 101.28 Å^2
• 可自由旋转的化学键: 4