4-cyclopropyl-6-[3-(3-methyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]pyrimidine

• ChemBase编号: 520789
• 分子式: C15H20N6
• 平均质量: 284.3595
• 单一同位素质量: 284.17494467
• SMILES: n1c([nH]nc1C)C1CN(c2cc(C3CC3)ncn2)CCC1
• Canonical SMILES: Cc1n[nH]c(n1)C1CCCN(C1)c1ncnc(c1)C1CC1
• InChI: InChI=1S/C15H20N6/c1-10-18-15(20-19-10)12-3-2-6-21(8-12)14-7-13(11-4-5-11)16-9-17-14/h7,9,11-12H,2-6,8H2,1H3,(H,18,19,20)
• InChIKey: PHVSJQGCKHDPLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclopropyl-6-[3-(3-methyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]pyrimidine
• IUPAC传统名: 4-cyclopropyl-6-[3-(5-methyl-2H-1,2,4-triazol-3-yl)piperidin-1-yl]pyrimidine
• 别名: 4-cyclopropyl-6-[3-(3-methyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]pyrimidine

理论计算性质

JChem

• Acid pKa: 10.423986
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1339319
• LogD (pH = 7.4): 2.446193
• Log P: 2.4525344
• 摩尔折射率: 83.0239 cm^3
• 极化性: 30.08512 Å^3
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.89
• LOG S: -3.19
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 3