3-[(4-{4-cyclopropyl-5-[(dimethylamino)methyl]-4H-1,2,4-triazol-3-yl}piperidin-1-yl)methyl]pyridin-2-amine

• ChemBase编号: 600738
• 分子式: C19H29N7
• 平均质量: 355.48046
• 单一同位素质量: 355.24844396
• SMILES: n1(c(nnc1C1CCN(Cc2c(nccc2)N)CC1)CN(C)C)C1CC1
• Canonical SMILES: CN(Cc1nnc(n1C1CC1)C1CCN(CC1)Cc1cccnc1N)C
• InChI: InChI=1S/C19H29N7/c1-24(2)13-17-22-23-19(26(17)16-5-6-16)14-7-10-25(11-8-14)12-15-4-3-9-21-18(15)20/h3-4,9,14,16H,5-8,10-13H2,1-2H3,(H2,20,21)
• InChIKey: ZEWGSSXSAJTDCE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.1262436
• LogD (pH = 7.4): -0.30054772
• Log P: 0.4801508
• 摩尔折射率: 106.8432 cm^3
• 极化性: 39.628395 Å^3
• 极化表面积: 76.1 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: 0.03
• LOG S: -2.12
• 极化表面积: 76.1 Å^2
• 可自由旋转的化学键: 6