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

• ChemBase编号: 403384
• 分子式: C19H27N7O
• 平均质量: 369.46398
• 单一同位素质量: 369.22770852
• SMILES: n1(c(nnc1C1CCN(C(=O)c2c(ncnc2)C)CC1)CN(C)C)C1CC1
• Canonical SMILES: CN(Cc1nnc(n1C1CC1)C1CCN(CC1)C(=O)c1cncnc1C)C
• InChI: InChI=1S/C19H27N7O/c1-13-16(10-20-12-21-13)19(27)25-8-6-14(7-9-25)18-23-22-17(11-24(2)3)26(18)15-4-5-15/h10,12,14-15H,4-9,11H2,1-3H3
• InChIKey: UMRLHSXVKXEGEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({4-cyclopropyl-5-[1-(4-methylpyrimidine-5-carbonyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)dimethylamine
• IUPAC传统名: ({4-cyclopropyl-5-[1-(4-methylpyrimidine-5-carbonyl)piperidin-4-yl]-1,2,4-triazol-3-yl}methyl)dimethylamine
• 别名: 1-(4-cyclopropyl-5-{1-[(4-methylpyrimidin-5-yl)carbonyl]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): -1.5328674
• LogD (pH = 7.4): -0.5534585
• Log P: -0.5032529
• 摩尔折射率: 105.5711 cm^3
• 极化性: 38.934895 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: -1.24
• LOG S: -2.15
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 5