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

• ChemBase编号: 483135
• 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(c2cc(ncn2)N)CC1)C1CC1)Cn1ncnc1
• Canonical SMILES: Nc1ncnc(c1)N1CCC(CC1)c1nnc(n1C1CC1)Cn1cncn1
• InChI: InChI=1S/C17H22N10/c18-14-7-15(21-10-20-14)25-5-3-12(4-6-25)17-24-23-16(27(17)13-1-2-13)8-26-11-19-9-22-26/h7,9-13H,1-6,8H2,(H2,18,20,21)
• InChIKey: QBPXFXUFYGUQDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{4-[4-cyclopropyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pyrimidin-4-amine
• IUPAC传统名: 6-{4-[4-cyclopropyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}pyrimidin-4-amine
• 别名: 6-{4-[4-cyclopropyl-5-(1H-1,2,4-triazol-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: 8
• 质子供体: 1
• LogD (pH = 5.5): -1.4806731
• LogD (pH = 7.4): -0.15785332
• Log P: 0.05983423
• 摩尔折射率: 116.0112 cm^3
• 极化性: 36.805256 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: -0.95
• LOG S: -2.37
• 极化表面积: 116.46 Å^2
• 可自由旋转的化学键: 5