4-methyl-2-(propan-2-yl)-N-{1-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]ethyl}pyrimidine-5-carboxamide

• ChemBase编号: 751312
• 分子式: C16H24N6O
• 平均质量: 316.40136
• 单一同位素质量: 316.20115942
• SMILES: c1(n(cnn1)C(C)C)C(NC(=O)c1c(nc(nc1)C(C)C)C)C
• Canonical SMILES: CC(c1ncc(c(n1)C)C(=O)NC(c1nncn1C(C)C)C)C
• InChI: InChI=1S/C16H24N6O/c1-9(2)14-17-7-13(11(5)19-14)16(23)20-12(6)15-21-18-8-22(15)10(3)4/h7-10,12H,1-6H3,(H,20,23)
• InChIKey: RHHVXCPBJDBBHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-(propan-2-yl)-N-{1-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]ethyl}pyrimidine-5-carboxamide
• IUPAC传统名: 2-isopropyl-N-[1-(4-isopropyl-1,2,4-triazol-3-yl)ethyl]-4-methylpyrimidine-5-carboxamide
• 别名: 2-isopropyl-N-[1-(4-isopropyl-4H-1,2,4-triazol-3-yl)ethyl]-4-methylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.500654
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0992388
• LogD (pH = 7.4): 1.0994568
• Log P: 1.0994599
• 摩尔折射率: 90.7833 cm^3
• 极化性: 33.26459 Å^3
• 极化表面积: 85.59 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: 1.01
• LOG S: -2.37
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 5