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

• ChemBase编号: 330423
• 分子式: C17H22N10
• 平均质量: 366.42358
• 单一同位素质量: 366.20289075
• SMILES: c1(n(c(nn1)C1CCN(c2nc(ncc2)N)CC1)C1CC1)Cn1ncnc1
• Canonical SMILES: Nc1nccc(n1)N1CCC(CC1)c1nnc(n1C1CC1)Cn1cncn1
• InChI: InChI=1S/C17H22N10/c18-17-20-6-3-14(22-17)25-7-4-12(5-8-25)16-24-23-15(27(16)13-1-2-13)9-26-11-19-10-21-26/h3,6,10-13H,1-2,4-5,7-9H2,(H2,18,20,22)
• InChIKey: DLCPRBQBYGWQFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[4-cyclopropyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pyrimidin-2-amine
• IUPAC传统名: 4-{4-[4-cyclopropyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}pyrimidin-2-amine
• 别名: 4-{4-[4-cyclopropyl-5-(1H-1,2,4-triazol-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: 8
• 质子供体: 1
• LogD (pH = 5.5): -1.1736511
• LogD (pH = 7.4): -0.104732424
• Log P: 0.14416273
• 摩尔折射率: 115.6437 cm^3
• 极化性: 36.809174 Å^3
• 极化表面积: 116.46 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: 1
• Log P: -0.92
• LOG S: -2.4
• 极化表面积: 116.46 Å^2
• 可自由旋转的化学键: 5