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

• ChemBase编号: 459119
• 分子式: C18H21N7
• 平均质量: 335.40624
• 单一同位素质量: 335.18584371
• SMILES: n1(c(nnc1)CNc1nc(c2ncccc2)ccn1)C1CCCCC1
• Canonical SMILES: C1CCC(CC1)n1cnnc1CNc1nccc(n1)c1ccccn1
• InChI: InChI=1S/C18H21N7/c1-2-6-14(7-3-1)25-13-22-24-17(25)12-21-18-20-11-9-16(23-18)15-8-4-5-10-19-15/h4-5,8-11,13-14H,1-3,6-7,12H2,(H,20,21,23)
• InChIKey: OVCMFFLCAXAFTL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.322117
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.1419754
• LogD (pH = 7.4): 2.144189
• Log P: 2.1442177
• 摩尔折射率: 98.1189 cm^3
• 极化性: 37.346302 Å^3
• 极化表面积: 81.41 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: 2.0
• LOG S: -3.76
• 极化表面积: 81.41 Å^2
• 可自由旋转的化学键: 5