2-{4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-4,6-dimethylpyrimidine

• ChemBase编号: 473761
• 分子式: C20H31N7
• 平均质量: 369.50704
• 单一同位素质量: 369.26409403
• SMILES: n1(c(nnc1C1CCN(c2nc(cc(n2)C)C)CC1)CN1CCCC1)CC
• Canonical SMILES: CCn1c(nnc1CN1CCCC1)C1CCN(CC1)c1nc(C)cc(n1)C
• InChI: InChI=1S/C20H31N7/c1-4-27-18(14-25-9-5-6-10-25)23-24-19(27)17-7-11-26(12-8-17)20-21-15(2)13-16(3)22-20/h13,17H,4-12,14H2,1-3H3
• InChIKey: JXCKWACBFHLRFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-4,6-dimethylpyrimidine
• IUPAC传统名: 2-{4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}-4,6-dimethylpyrimidine
• 别名: 2-{4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-4,6-dimethylpyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.30864385
• LogD (pH = 7.4): 1.2360452
• Log P: 1.4139956
• 摩尔折射率: 110.7438 cm^3
• 极化性: 40.742924 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: 5
• 质子供体: 0
• Log P: 3.12
• LOG S: -3.55
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 5