3-methyl-N-(2-{2-[2-(pyrrolidin-1-yl)pyrimidin-5-yl]-1H-imidazol-1-yl}ethyl)pyridin-2-amine

• ChemBase编号: 512085
• 分子式: C19H23N7
• 平均质量: 349.43282
• 单一同位素质量: 349.20149377
• SMILES: c1(n(ccn1)CCNc1ncccc1C)c1cnc(nc1)N1CCCC1
• Canonical SMILES: Cc1cccnc1NCCn1ccnc1c1cnc(nc1)N1CCCC1
• InChI: InChI=1S/C19H23N7/c1-15-5-4-6-20-17(15)21-7-11-25-12-8-22-18(25)16-13-23-19(24-14-16)26-9-2-3-10-26/h4-6,8,12-14H,2-3,7,9-11H2,1H3,(H,20,21)
• InChIKey: JRHPPBPTMKPHIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-N-(2-{2-[2-(pyrrolidin-1-yl)pyrimidin-5-yl]-1H-imidazol-1-yl}ethyl)pyridin-2-amine
• IUPAC传统名: 3-methyl-N-(2-{2-[2-(pyrrolidin-1-yl)pyrimidin-5-yl]imidazol-1-yl}ethyl)pyridin-2-amine
• 别名: 3-methyl-N-{2-[2-(2-pyrrolidin-1-ylpyrimidin-5-yl)-1H-imidazol-1-yl]ethyl}pyridin-2-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.8638876
• LogD (pH = 7.4): 2.3571143
• Log P: 2.5370445
• 摩尔折射率: 115.0716 cm^3
• 极化性: 38.602196 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: 4
• 质子供体: 1
• Log P: 2.64
• LOG S: -4.0
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 6