2-amino-6-methyl-N-[5-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]pyrimidine-4-carboxamide

• ChemBase编号: 330018
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: C1(=O)N(CC(C1)NC(=O)c1nc(nc(c1)C)N)CCCc1ccccc1
• Canonical SMILES: O=C1CC(CN1CCCc1ccccc1)NC(=O)c1cc(C)nc(n1)N
• InChI: InChI=1S/C19H23N5O2/c1-13-10-16(23-19(20)21-13)18(26)22-15-11-17(25)24(12-15)9-5-8-14-6-3-2-4-7-14/h2-4,6-7,10,15H,5,8-9,11-12H2,1H3,(H,22,26)(H2,20,21,23)
• InChIKey: BQRYHIPMICANMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-methyl-N-[5-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]pyrimidine-4-carboxamide
• IUPAC传统名: 2-amino-6-methyl-N-[5-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]pyrimidine-4-carboxamide
• 别名: 2-amino-6-methyl-N-[5-oxo-1-(3-phenylpropyl)-3-pyrrolidinyl]-4-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.250743
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1913881
• LogD (pH = 7.4): 1.1924692
• Log P: 1.1924831
• 摩尔折射率: 99.6327 cm^3
• 极化性: 37.26302 Å^3
• 极化表面积: 101.21 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.9
• LOG S: -3.87
• 极化表面积: 101.21 Å^2
• 可自由旋转的化学键: 6