N-ethyl-2-{3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-N-methylpyrimidin-4-amine

• ChemBase编号: 525600
• 分子式: C19H27N9
• 平均质量: 381.47798
• 单一同位素质量: 381.23894191
• SMILES: n1(c(nnc1Cn1cncc1)C1CN(c2nc(N(CC)C)ccn2)CCC1)C
• Canonical SMILES: CCN(c1ccnc(n1)N1CCCC(C1)c1nnc(n1C)Cn1cncc1)C
• InChI: InChI=1S/C19H27N9/c1-4-25(2)16-7-8-21-19(22-16)28-10-5-6-15(12-28)18-24-23-17(26(18)3)13-27-11-9-20-14-27/h7-9,11,14-15H,4-6,10,12-13H2,1-3H3
• InChIKey: FTANBJPZWRDCCJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.20879567
• LogD (pH = 7.4): 1.3050609
• Log P: 1.492149
• 摩尔折射率: 112.5293 cm^3
• 极化性: 40.220047 Å^3
• 极化表面积: 80.79 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.19
• LOG S: -3.85
• 极化表面积: 80.79 Å^2
• 可自由旋转的化学键: 6