4-(4-{5-[(dimethylamino)methyl]-4-ethyl-4H-1,2,4-triazol-3-yl}piperidine-1-carbonyl)-N-methylpyridin-2-amine

• ChemBase编号: 823610
• 分子式: C19H29N7O
• 平均质量: 371.47986
• 单一同位素质量: 371.24335858
• SMILES: n1(c(nnc1C1CCN(C(=O)c2cc(ncc2)NC)CC1)CN(C)C)CC
• Canonical SMILES: CNc1nccc(c1)C(=O)N1CCC(CC1)c1nnc(n1CC)CN(C)C
• InChI: InChI=1S/C19H29N7O/c1-5-26-17(13-24(3)4)22-23-18(26)14-7-10-25(11-8-14)19(27)15-6-9-21-16(12-15)20-2/h6,9,12,14H,5,7-8,10-11,13H2,1-4H3,(H,20,21)
• InChIKey: KGQHMIXPFJSRMH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.0941503
• LogD (pH = 7.4): -0.022373462
• Log P: 0.029693933
• 摩尔折射率: 110.2031 cm^3
• 极化性: 39.914772 Å^3
• 极化表面积: 79.18 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: 1
• Log P: 0.3
• LOG S: -3.48
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 6