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

• ChemBase编号: 473587
• 分子式: C20H31N7
• 平均质量: 369.50704
• 单一同位素质量: 369.26409403
• SMILES: n1(c(nnc1C1CCN(Cc2cnc(nc2)CC)CC1)CN(C)C)C1CC1
• Canonical SMILES: CCc1ncc(cn1)CN1CCC(CC1)c1nnc(n1C1CC1)CN(C)C
• InChI: InChI=1S/C20H31N7/c1-4-18-21-11-15(12-22-18)13-26-9-7-16(8-10-26)20-24-23-19(14-25(2)3)27(20)17-5-6-17/h11-12,16-17H,4-10,13-14H2,1-3H3
• InChIKey: UTASICUKZBZHNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-cyclopropyl-5-{1-[(2-ethylpyrimidin-5-yl)methyl]piperidin-4-yl}-4H-1,2,4-triazol-3-yl)methyl]dimethylamine
• IUPAC传统名: [(4-cyclopropyl-5-{1-[(2-ethylpyrimidin-5-yl)methyl]piperidin-4-yl}-1,2,4-triazol-3-yl)methyl]dimethylamine
• 别名: 1-(4-cyclopropyl-5-{1-[(2-ethylpyrimidin-5-yl)methyl]piperidin-4-yl}-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): -2.1387007
• LogD (pH = 7.4): 0.5794216
• Log P: 1.0938531
• 摩尔折射率: 109.9018 cm^3
• 极化性: 41.203575 Å^3
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.11
• LOG S: -2.1
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 7