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

• ChemBase编号: 619641
• 分子式: C20H19N7
• 平均质量: 357.41176
• 单一同位素质量: 357.17019364
• SMILES: n1(c(nnc1)CNc1nc(c2cnccc2)ccn1)CCc1ccccc1
• Canonical SMILES: c1ccc(cc1)CCn1cnnc1CNc1nccc(n1)c1cccnc1
• InChI: InChI=1S/C20H19N7/c1-2-5-16(6-3-1)9-12-27-15-24-26-19(27)14-23-20-22-11-8-18(25-20)17-7-4-10-21-13-17/h1-8,10-11,13,15H,9,12,14H2,(H,22,23,25)
• InChIKey: CZEDQTBEPOJUAT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.408046
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.9460804
• LogD (pH = 7.4): 1.9718922
• Log P: 1.9722311
• 摩尔折射率: 106.8443 cm^3
• 极化性: 40.231285 Å^3
• 极化表面积: 81.41 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.19
• LOG S: -3.86
• 极化表面积: 81.41 Å^2
• 可自由旋转的化学键: 7