4-({[(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)methyl]carbamoyl}amino)-N,N-diethyl-3-methylbenzamide

• ChemBase编号: 671693
• 分子式: C18H23N5O4
• 平均质量: 373.40632
• 单一同位素质量: 373.17500424
• SMILES: [nH]1c(=O)c(c[nH]c1=O)CNC(=O)Nc1c(cc(C(=O)N(CC)CC)cc1)C
• Canonical SMILES: CCN(C(=O)c1ccc(c(c1)C)NC(=O)NCc1c[nH]c(=O)[nH]c1=O)CC
• InChI: InChI=1S/C18H23N5O4/c1-4-23(5-2)16(25)12-6-7-14(11(3)8-12)21-17(26)19-9-13-10-20-18(27)22-15(13)24/h6-8,10H,4-5,9H2,1-3H3,(H2,19,21,26)(H2,20,22,24,27)
• InChIKey: PFWOMCMLNRKATE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({[(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)methyl]carbamoyl}amino)-N,N-diethyl-3-methylbenzamide
• IUPAC传统名: 4-({[(2,4-dioxo-1,3-dihydropyrimidin-5-yl)methyl]carbamoyl}amino)-N,N-diethyl-3-methylbenzamide
• 别名: 4-[({[(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)methyl]amino}carbonyl)amino]-N,N-diethyl-3-methylbenzamide

理论计算性质

JChem

• Acid pKa: 9.668342
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 0.40415254
• LogD (pH = 7.4): 0.40187362
• Log P: 0.40418184
• 摩尔折射率: 101.7444 cm^3
• 极化性: 37.2054 Å^3
• 极化表面积: 119.64 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: 4
• Log P: 0.92
• LOG S: -2.71
• 极化表面积: 127.16 Å^2
• 可自由旋转的化学键: 6