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

• ChemBase编号: 621492
• 分子式: C19H24N6
• 平均质量: 336.43406
• 单一同位素质量: 336.2062448
• SMILES: c1(nc2c(n1C)cccc2)C1N(Cc2cnc(nc2)NCC)CCC1
• Canonical SMILES: CCNc1ncc(cn1)CN1CCCC1c1nc2c(n1C)cccc2
• InChI: InChI=1S/C19H24N6/c1-3-20-19-21-11-14(12-22-19)13-25-10-6-9-17(25)18-23-15-7-4-5-8-16(15)24(18)2/h4-5,7-8,11-12,17H,3,6,9-10,13H2,1-2H3,(H,20,21,22)
• InChIKey: PBSQXWQTVFTVFP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.00698
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0757712
• LogD (pH = 7.4): 2.3203793
• Log P: 2.4248319
• 摩尔折射率: 101.1865 cm^3
• 极化性: 39.053024 Å^3
• 极化表面积: 58.87 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: 2.16
• LOG S: -2.49
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 5