6-(piperidin-4-yl)-N-{[2-(1H-1,2,4-triazol-1-yl)pyridin-3-yl]methyl}pyrimidin-4-amine

• ChemBase编号: 745810
• 分子式: C17H20N8
• 平均质量: 336.3943
• 单一同位素质量: 336.18109268
• SMILES: n1(c2c(CNc3cc(ncn3)C3CCNCC3)cccn2)ncnc1
• Canonical SMILES: N1CCC(CC1)c1ncnc(c1)NCc1cccnc1n1cncn1
• InChI: InChI=1S/C17H20N8/c1-2-14(17(20-5-1)25-12-19-10-24-25)9-21-16-8-15(22-11-23-16)13-3-6-18-7-4-13/h1-2,5,8,10-13,18H,3-4,6-7,9H2,(H,21,22,23)
• InChIKey: YAPSPNUXICHDPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(piperidin-4-yl)-N-{[2-(1H-1,2,4-triazol-1-yl)pyridin-3-yl]methyl}pyrimidin-4-amine
• IUPAC传统名: 6-(piperidin-4-yl)-N-{[2-(1,2,4-triazol-1-yl)pyridin-3-yl]methyl}pyrimidin-4-amine
• 别名: 6-piperidin-4-yl-N-{[2-(1H-1,2,4-triazol-1-yl)pyridin-3-yl]methyl}pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.738054
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.3762522
• LogD (pH = 7.4): -1.6184664
• Log P: 0.85247624
• 摩尔折射率: 98.5577 cm^3
• 极化性: 35.669533 Å^3
• 极化表面积: 93.44 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: 2
• Log P: -0.14
• LOG S: -1.83
• 极化表面积: 93.44 Å^2
• 可自由旋转的化学键: 5