N-{2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)amino]ethyl}-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide

• ChemBase编号: 584567
• 分子式: C18H24N6O2
• 平均质量: 356.42216
• 单一同位素质量: 356.19607404
• SMILES: [nH]1c(nc(cc1=O)C)NCCNC(=O)C(N1CCCC1)c1cnccc1
• Canonical SMILES: O=C(C(c1cccnc1)N1CCCC1)NCCNc1nc(C)cc(=O)[nH]1
• InChI: InChI=1S/C18H24N6O2/c1-13-11-15(25)23-18(22-13)21-8-7-20-17(26)16(24-9-2-3-10-24)14-5-4-6-19-12-14/h4-6,11-12,16H,2-3,7-10H2,1H3,(H,20,26)(H2,21,22,23,25)
• InChIKey: CKIONJZLKAHRST-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-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide
• IUPAC传统名: N-{2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl}-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide
• 别名: N-{2-[(4-methyl-6-oxo-1,6-dihydro-2-pyrimidinyl)amino]ethyl}-2-(3-pyridinyl)-2-(1-pyrrolidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 9.108255
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.053395
• LogD (pH = 7.4): -0.5153028
• Log P: -0.37063998
• 摩尔折射率: 99.3068 cm^3
• 极化性: 37.492657 Å^3
• 极化表面积: 98.72 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.33
• LOG S: -1.53
• 极化表面积: 103.01 Å^2
• 可自由旋转的化学键: 7