4,5-dimethyl-6-[3-(pyridin-3-yl)azetidin-1-yl]-2-(pyrrolidin-1-yl)pyrimidine

• ChemBase编号: 747973
• 分子式: C18H23N5
• 平均质量: 309.40872
• 单一同位素质量: 309.19534576
• SMILES: n1c(N2CC(C2)c2cnccc2)c(c(nc1N1CCCC1)C)C
• Canonical SMILES: Cc1nc(nc(c1C)N1CC(C1)c1cccnc1)N1CCCC1
• InChI: InChI=1S/C18H23N5/c1-13-14(2)20-18(22-8-3-4-9-22)21-17(13)23-11-16(12-23)15-6-5-7-19-10-15/h5-7,10,16H,3-4,8-9,11-12H2,1-2H3
• InChIKey: YKARAURYVXNLKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,5-dimethyl-6-[3-(pyridin-3-yl)azetidin-1-yl]-2-(pyrrolidin-1-yl)pyrimidine
• IUPAC传统名: 4,5-dimethyl-6-[3-(pyridin-3-yl)azetidin-1-yl]-2-(pyrrolidin-1-yl)pyrimidine
• 别名: 4,5-dimethyl-6-[3-(3-pyridinyl)-1-azetidinyl]-2-(1-pyrrolidinyl)pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0456698
• LogD (pH = 7.4): 2.5766246
• Log P: 2.8735456
• 摩尔折射率: 94.2636 cm^3
• 极化性: 34.38951 Å^3
• 极化表面积: 45.15 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: 3
• 质子供体: 0
• Log P: 2.92
• LOG S: -2.65
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 3