4,6-dimethyl-2-oxo-N-{[3-(pyrrolidin-1-yl)phenyl]methyl}-1,2,3,4-tetrahydropyrimidine-5-carboxamide

• ChemBase编号: 649163
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: C1(=C(NC(=O)NC1C)C)C(=O)NCc1cc(N2CCCC2)ccc1
• Canonical SMILES: O=C1NC(C)C(=C(N1)C)C(=O)NCc1cccc(c1)N1CCCC1
• InChI: InChI=1S/C18H24N4O2/c1-12-16(13(2)21-18(24)20-12)17(23)19-11-14-6-5-7-15(10-14)22-8-3-4-9-22/h5-7,10,12H,3-4,8-9,11H2,1-2H3,(H,19,23)(H2,20,21,24)
• InChIKey: UXIPBCDEKLMTDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethyl-2-oxo-N-{[3-(pyrrolidin-1-yl)phenyl]methyl}-1,2,3,4-tetrahydropyrimidine-5-carboxamide
• IUPAC传统名: 4,6-dimethyl-2-oxo-N-{[3-(pyrrolidin-1-yl)phenyl]methyl}-3,4-dihydro-1H-pyrimidine-5-carboxamide
• 别名: 4,6-dimethyl-2-oxo-N-(3-pyrrolidin-1-ylbenzyl)-1,2,3,4-tetrahydropyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.726571
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.6982453
• LogD (pH = 7.4): 0.79033774
• Log P: 0.79164976
• 摩尔折射率: 95.3533 cm^3
• 极化性: 35.42205 Å^3
• 极化表面积: 73.47 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: 2
• 质子供体: 3
• Log P: 2.69
• LOG S: -3.9
• 极化表面积: 73.47 Å^2
• 可自由旋转的化学键: 4