N-{2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)amino]ethyl}-2-(pyrrolidin-1-yl)benzamide

• ChemBase编号: 316395
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: [nH]1c(nc(cc1=O)C)NCCNC(=O)c1c(N2CCCC2)cccc1
• Canonical SMILES: Cc1cc(=O)[nH]c(n1)NCCNC(=O)c1ccccc1N1CCCC1
• InChI: InChI=1S/C18H23N5O2/c1-13-12-16(24)22-18(21-13)20-9-8-19-17(25)14-6-2-3-7-15(14)23-10-4-5-11-23/h2-3,6-7,12H,4-5,8-11H2,1H3,(H,19,25)(H2,20,21,22,24)
• InChIKey: FUONLVCPVYKNAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)amino]ethyl}-2-(pyrrolidin-1-yl)benzamide
• IUPAC传统名: N-{2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl}-2-(pyrrolidin-1-yl)benzamide
• 别名: N-{2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)amino]ethyl}-2-pyrrolidin-1-ylbenzamide

理论计算性质

JChem

• Acid pKa: 9.101947
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.0630082
• LogD (pH = 7.4): 1.0762297
• Log P: 1.0840979
• 摩尔折射率: 98.7759 cm^3
• 极化性: 35.94794 Å^3
• 极化表面积: 85.83 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: 3
• 质子供体: 3
• Log P: 1.77
• LOG S: -3.2
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 6