6-methyl-N-[2-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]-2-(pyrrolidin-1-yl)pyrimidin-4-amine

• ChemBase编号: 614412
• 分子式: C14H21N7
• 平均质量: 287.36344
• 单一同位素质量: 287.18584371
• SMILES: c1(nc(cc(n1)C)NCCc1n(cnn1)C)N1CCCC1
• Canonical SMILES: Cc1cc(NCCc2nncn2C)nc(n1)N1CCCC1
• InChI: InChI=1S/C14H21N7/c1-11-9-12(15-6-5-13-19-16-10-20(13)2)18-14(17-11)21-7-3-4-8-21/h9-10H,3-8H2,1-2H3,(H,15,17,18)
• InChIKey: OIZMJGFZATXQGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-N-[2-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]-2-(pyrrolidin-1-yl)pyrimidin-4-amine
• IUPAC传统名: 6-methyl-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-(pyrrolidin-1-yl)pyrimidin-4-amine
• 别名: 6-methyl-N-[2-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]-2-(1-pyrrolidinyl)-4-pyrimidinamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.1535504
• LogD (pH = 7.4): 0.110934675
• Log P: 0.62037534
• 摩尔折射率: 86.4434 cm^3
• 极化性: 30.1313 Å^3
• 极化表面积: 71.76 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: 4
• 质子供体: 1
• Log P: 1.03
• LOG S: -2.18
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 5