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

• ChemBase编号: 719824
• 分子式: C19H28N8
• 平均质量: 368.47922
• 单一同位素质量: 368.24369294
• SMILES: n1(c(nnc1C1CCN(c2cc(ncn2)N)CC1)CN1CCCC1)C1CC1
• Canonical SMILES: Nc1ncnc(c1)N1CCC(CC1)c1nnc(n1C1CC1)CN1CCCC1
• InChI: InChI=1S/C19H28N8/c20-16-11-17(22-13-21-16)26-9-5-14(6-10-26)19-24-23-18(27(19)15-3-4-15)12-25-7-1-2-8-25/h11,13-15H,1-10,12H2,(H2,20,21,22)
• InChIKey: XDGSKDWHSXFFQQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.2105691
• LogD (pH = 7.4): 0.54482394
• Log P: 0.9412149
• 摩尔折射率: 109.4048 cm^3
• 极化性: 39.47096 Å^3
• 极化表面积: 88.99 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: 1
• Log P: 0.67
• LOG S: -1.45
• 极化表面积: 88.99 Å^2
• 可自由旋转的化学键: 5