N-methyl-N-(1-methylpyrrolidin-3-yl)-2-(phenylamino)pyrimidine-5-carboxamide

• ChemBase编号: 536284
• 分子式: C17H21N5O
• 平均质量: 311.38154
• 单一同位素质量: 311.17461032
• SMILES: C(=O)(N(C1CN(CC1)C)C)c1cnc(nc1)Nc1ccccc1
• Canonical SMILES: CN1CCC(C1)N(C(=O)c1cnc(nc1)Nc1ccccc1)C
• InChI: InChI=1S/C17H21N5O/c1-21-9-8-15(12-21)22(2)16(23)13-10-18-17(19-11-13)20-14-6-4-3-5-7-14/h3-7,10-11,15H,8-9,12H2,1-2H3,(H,18,19,20)
• InChIKey: HIJRTTJEZCQGDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(1-methylpyrrolidin-3-yl)-2-(phenylamino)pyrimidine-5-carboxamide
• IUPAC传统名: N-methyl-N-(1-methylpyrrolidin-3-yl)-2-(phenylamino)pyrimidine-5-carboxamide
• 别名: 2-anilino-N-methyl-N-(1-methylpyrrolidin-3-yl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.811583
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.042159
• LogD (pH = 7.4): 0.7229251
• Log P: 1.4332861
• 摩尔折射率: 90.612 cm^3
• 极化性: 33.95255 Å^3
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.34
• LOG S: -3.07
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 4