3-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)-N-(furan-2-ylmethyl)-N-(pyridin-2-ylmethyl)propanamide

• ChemBase编号: 863589
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: c1(=O)n(c(cc(n1)C)C)CCC(=O)N(Cc1occc1)Cc1ncccc1
• Canonical SMILES: Cc1cc(C)n(c(=O)n1)CCC(=O)N(Cc1ccco1)Cc1ccccn1
• InChI: InChI=1S/C20H22N4O3/c1-15-12-16(2)24(20(26)22-15)10-8-19(25)23(14-18-7-5-11-27-18)13-17-6-3-4-9-21-17/h3-7,9,11-12H,8,10,13-14H2,1-2H3
• InChIKey: JHRMAMQXFAAAOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)-N-(furan-2-ylmethyl)-N-(pyridin-2-ylmethyl)propanamide
• IUPAC传统名: 3-(4,6-dimethyl-2-oxopyrimidin-1-yl)-N-(furan-2-ylmethyl)-N-(pyridin-2-ylmethyl)propanamide
• 别名: 3-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)-N-(2-furylmethyl)-N-(pyridin-2-ylmethyl)propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7461445
• LogD (pH = 7.4): 0.763588
• Log P: 0.76381534
• 摩尔折射率: 101.6077 cm^3
• 极化性: 38.332623 Å^3
• 极化表面积: 79.01 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: 0
• Log P: 0.83
• LOG S: -1.28
• 极化表面积: 81.23 Å^2
• 可自由旋转的化学键: 7