4-[3-(1H-imidazol-1-yl)pyrrolidin-1-yl]-6-methyl-2-(pyridin-3-yl)pyrimidine

• ChemBase编号: 674653
• 分子式: C17H18N6
• 平均质量: 306.36502
• 单一同位素质量: 306.15929461
• SMILES: n1c(N2CC(n3cncc3)CC2)cc(nc1c1cnccc1)C
• Canonical SMILES: Cc1cc(nc(n1)c1cccnc1)N1CCC(C1)n1cncc1
• InChI: InChI=1S/C17H18N6/c1-13-9-16(21-17(20-13)14-3-2-5-18-10-14)22-7-4-15(11-22)23-8-6-19-12-23/h2-3,5-6,8-10,12,15H,4,7,11H2,1H3
• InChIKey: PHRATESRMCJBAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(1H-imidazol-1-yl)pyrrolidin-1-yl]-6-methyl-2-(pyridin-3-yl)pyrimidine
• IUPAC传统名: 4-[3-(imidazol-1-yl)pyrrolidin-1-yl]-6-methyl-2-(pyridin-3-yl)pyrimidine
• 别名: 4-[3-(1H-imidazol-1-yl)pyrrolidin-1-yl]-6-methyl-2-pyridin-3-ylpyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.8992826
• LogD (pH = 7.4): 1.918089
• Log P: 1.9985676
• 摩尔折射率: 99.8172 cm^3
• 极化性: 33.782604 Å^3
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.12
• LOG S: -2.39
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 3