2-methyl-5-({3-[4-methyl-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)pyrimidine

• ChemBase编号: 480246
• 分子式: C20H31N7
• 平均质量: 369.50704
• 单一同位素质量: 369.26409403
• SMILES: n1(c(nnc1CN1CCCCC1)C1CN(Cc2cnc(nc2)C)CCC1)C
• Canonical SMILES: Cc1ncc(cn1)CN1CCCC(C1)c1nnc(n1C)CN1CCCCC1
• InChI: InChI=1S/C20H31N7/c1-16-21-11-17(12-22-16)13-27-10-6-7-18(14-27)20-24-23-19(25(20)2)15-26-8-4-3-5-9-26/h11-12,18H,3-10,13-15H2,1-2H3
• InChIKey: ARYXTPJNPWXAIN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.8727922
• LogD (pH = 7.4): 0.19630322
• Log P: 0.9503516
• 摩尔折射率: 110.0517 cm^3
• 极化性: 41.204117 Å^3
• 极化表面积: 62.97 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: 6
• 质子供体: 0
• Log P: 0.75
• LOG S: -1.53
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 5