5-methyl-4-(1-methyl-1H-1,2,4-triazol-5-yl)-N-[2-(3-phenylpyrrolidin-1-yl)ethyl]pyrimidin-2-amine

• ChemBase编号: 492559
• 分子式: C20H25N7
• 平均质量: 363.4594
• 单一同位素质量: 363.21714384
• SMILES: c1(c2nc(ncc2C)NCCN2CC(CC2)c2ccccc2)ncnn1C
• Canonical SMILES: Cc1cnc(nc1c1ncnn1C)NCCN1CCC(C1)c1ccccc1
• InChI: InChI=1S/C20H25N7/c1-15-12-22-20(25-18(15)19-23-14-24-26(19)2)21-9-11-27-10-8-17(13-27)16-6-4-3-5-7-16/h3-7,12,14,17H,8-11,13H2,1-2H3,(H,21,22,25)
• InChIKey: ROPBMFWJIHOIRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-4-(1-methyl-1H-1,2,4-triazol-5-yl)-N-[2-(3-phenylpyrrolidin-1-yl)ethyl]pyrimidin-2-amine
• IUPAC传统名: 5-methyl-4-(2-methyl-1,2,4-triazol-3-yl)-N-[2-(3-phenylpyrrolidin-1-yl)ethyl]pyrimidin-2-amine
• 别名: 5-methyl-4-(1-methyl-1H-1,2,4-triazol-5-yl)-N-[2-(3-phenylpyrrolidin-1-yl)ethyl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.594789
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.40957332
• LogD (pH = 7.4): 1.1852343
• Log P: 2.7899008
• 摩尔折射率: 130.8371 cm^3
• 极化性: 40.77694 Å^3
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.13
• LOG S: -3.52
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 6