4-cyclobutyl-6-methyl-N-{[4-(1H-1,2,4-triazol-1-yl)phenyl]methyl}pyrimidin-2-amine

• ChemBase编号: 565023
• 分子式: C18H20N6
• 平均质量: 320.3916
• 单一同位素质量: 320.17494467
• SMILES: c1(nc(cc(n1)C)C1CCC1)NCc1ccc(n2ncnc2)cc1
• Canonical SMILES: Cc1nc(NCc2ccc(cc2)n2ncnc2)nc(c1)C1CCC1
• InChI: InChI=1S/C18H20N6/c1-13-9-17(15-3-2-4-15)23-18(22-13)20-10-14-5-7-16(8-6-14)24-12-19-11-21-24/h5-9,11-12,15H,2-4,10H2,1H3,(H,20,22,23)
• InChIKey: UHNUAAVLNNIIPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclobutyl-6-methyl-N-{[4-(1H-1,2,4-triazol-1-yl)phenyl]methyl}pyrimidin-2-amine
• IUPAC传统名: 4-cyclobutyl-6-methyl-N-{[4-(1,2,4-triazol-1-yl)phenyl]methyl}pyrimidin-2-amine
• 别名: 4-cyclobutyl-6-methyl-N-[4-(1H-1,2,4-triazol-1-yl)benzyl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 14.897296
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7315555
• LogD (pH = 7.4): 2.8110607
• Log P: 2.8121767
• 摩尔折射率: 96.1937 cm^3
• 极化性: 35.625675 Å^3
• 极化表面积: 68.52 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: 2.95
• LOG S: -4.06
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 5