({5-[1-(2-cyclopropylpyrimidine-5-carbonyl)piperidin-3-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)dimethylamine

• ChemBase编号: 829742
• 分子式: C19H27N7O
• 平均质量: 369.46398
• 单一同位素质量: 369.22770852
• SMILES: n1(c(nnc1CN(C)C)C1CN(C(=O)c2cnc(nc2)C2CC2)CCC1)C
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCCN(C1)C(=O)c1cnc(nc1)C1CC1)C
• InChI: InChI=1S/C19H27N7O/c1-24(2)12-16-22-23-18(25(16)3)14-5-4-8-26(11-14)19(27)15-9-20-17(21-10-15)13-6-7-13/h9-10,13-14H,4-8,11-12H2,1-3H3
• InChIKey: GCVGHEKVEHJSKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({5-[1-(2-cyclopropylpyrimidine-5-carbonyl)piperidin-3-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)dimethylamine
• IUPAC传统名: ({5-[1-(2-cyclopropylpyrimidine-5-carbonyl)piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl}methyl)dimethylamine
• 别名: 1-(5-{1-[(2-cyclopropylpyrimidin-5-yl)carbonyl]piperidin-3-yl}-4-methyl-4H-1,2,4-triazol-3-yl)-N,N-dimethylmethanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.8509326
• LogD (pH = 7.4): 0.13590978
• Log P: 0.18710156
• 摩尔折射率: 105.638 cm^3
• 极化性: 38.93508 Å^3
• 极化表面积: 80.04 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: -0.98
• LOG S: -2.37
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 5