N-methyl-2-[3-(pyridin-4-yl)azetidin-1-yl]-5H,6H,7H-cyclopenta[d]pyrimidin-4-amine

• ChemBase编号: 511722
• 分子式: C16H19N5
• 平均质量: 281.35556
• 单一同位素质量: 281.16404563
• SMILES: c1(nc(c2c(n1)CCC2)NC)N1CC(C1)c1ccncc1
• Canonical SMILES: CNc1nc(nc2c1CCC2)N1CC(C1)c1ccncc1
• InChI: InChI=1S/C16H19N5/c1-17-15-13-3-2-4-14(13)19-16(20-15)21-9-12(10-21)11-5-7-18-8-6-11/h5-8,12H,2-4,9-10H2,1H3,(H,17,19,20)
• InChIKey: AHPFVQOOOMRKEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-[3-(pyridin-4-yl)azetidin-1-yl]-5H,6H,7H-cyclopenta[d]pyrimidin-4-amine
• IUPAC传统名: N-methyl-2-[3-(pyridin-4-yl)azetidin-1-yl]-5H,6H,7H-cyclopenta[d]pyrimidin-4-amine
• 别名: N-methyl-2-[3-(4-pyridinyl)-1-azetidinyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.3277267
• LogD (pH = 7.4): 1.8264949
• Log P: 2.0692923
• 摩尔折射率: 85.3125 cm^3
• 极化性: 30.704786 Å^3
• 极化表面积: 53.94 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: 1
• Log P: 3.1
• LOG S: -2.6
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 3