N,N-dimethyl-6-[4-(pyrrolidine-1-carbonyl)phenyl]pyrimidin-4-amine

• ChemBase编号: 817474
• 分子式: C17H20N4O
• 平均质量: 296.3669
• 单一同位素质量: 296.16371128
• SMILES: C(=O)(N1CCCC1)c1ccc(c2cc(ncn2)N(C)C)cc1
• Canonical SMILES: O=C(c1ccc(cc1)c1ncnc(c1)N(C)C)N1CCCC1
• InChI: InChI=1S/C17H20N4O/c1-20(2)16-11-15(18-12-19-16)13-5-7-14(8-6-13)17(22)21-9-3-4-10-21/h5-8,11-12H,3-4,9-10H2,1-2H3
• InChIKey: YWHCELOLPHNBNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-6-[4-(pyrrolidine-1-carbonyl)phenyl]pyrimidin-4-amine
• IUPAC传统名: N,N-dimethyl-6-[4-(pyrrolidine-1-carbonyl)phenyl]pyrimidin-4-amine
• 别名: N,N-dimethyl-6-[4-(pyrrolidin-1-ylcarbonyl)phenyl]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.42862
• LogD (pH = 7.4): 2.4882848
• Log P: 2.4891024
• 摩尔折射率: 88.6414 cm^3
• 极化性: 33.781666 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: 1.87
• LOG S: -2.96
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3