N,N,4-trimethyl-5-(2-phenylazetidine-1-carbonyl)pyrimidin-2-amine

• ChemBase编号: 610868
• 分子式: C17H20N4O
• 平均质量: 296.3669
• 单一同位素质量: 296.16371128
• SMILES: N1(C(=O)c2c(nc(nc2)N(C)C)C)C(CC1)c1ccccc1
• Canonical SMILES: O=C(N1CCC1c1ccccc1)c1cnc(nc1C)N(C)C
• InChI: InChI=1S/C17H20N4O/c1-12-14(11-18-17(19-12)20(2)3)16(22)21-10-9-15(21)13-7-5-4-6-8-13/h4-8,11,15H,9-10H2,1-3H3
• InChIKey: FJSOIJUIMWKSAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N,4-trimethyl-5-(2-phenylazetidine-1-carbonyl)pyrimidin-2-amine
• IUPAC传统名: N,N,4-trimethyl-5-(2-phenylazetidine-1-carbonyl)pyrimidin-2-amine
• 别名: N,N,4-trimethyl-5-[(2-phenyl-1-azetidinyl)carbonyl]-2-pyrimidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9376391
• LogD (pH = 7.4): 1.9385908
• Log P: 1.9386029
• 摩尔折射率: 87.7394 cm^3
• 极化性: 32.347027 Å^3
• 极化表面积: 49.33 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: 1.82
• LOG S: -2.92
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3