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

• ChemBase编号: 764707
• 分子式: C18H23N9
• 平均质量: 365.43552
• 单一同位素质量: 365.20764178
• SMILES: n1(c(nnc1C1CCN(c2nc(ncc2)N)CC1)Cn1cncc1)C1CC1
• Canonical SMILES: Nc1nccc(n1)N1CCC(CC1)c1nnc(n1C1CC1)Cn1cncc1
• InChI: InChI=1S/C18H23N9/c19-18-21-6-3-15(22-18)26-8-4-13(5-9-26)17-24-23-16(27(17)14-1-2-14)11-25-10-7-20-12-25/h3,6-7,10,12-14H,1-2,4-5,8-9,11H2,(H2,19,21,22)
• InChIKey: BSCVZWFSKJAXJR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.831333
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.3350655
• LogD (pH = 7.4): 0.1984263
• Log P: 0.5080283
• 摩尔折射率: 105.4177 cm^3
• 极化性: 37.665493 Å^3
• 极化表面积: 103.57 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: -0.27
• LOG S: -2.94
• 极化表面积: 103.57 Å^2
• 可自由旋转的化学键: 5