N-({1-[(4-methylphenyl)methyl]pyrrolidin-3-yl}methyl)-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

• ChemBase编号: 507829
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: c1(cc(=O)[nH]c(=O)[nH]1)C(=O)NCC1CN(Cc2ccc(cc2)C)CC1
• Canonical SMILES: Cc1ccc(cc1)CN1CCC(C1)CNC(=O)c1cc(=O)[nH]c(=O)[nH]1
• InChI: InChI=1S/C18H22N4O3/c1-12-2-4-13(5-3-12)10-22-7-6-14(11-22)9-19-17(24)15-8-16(23)21-18(25)20-15/h2-5,8,14H,6-7,9-11H2,1H3,(H,19,24)(H2,20,21,23,25)
• InChIKey: BPFNXQSXBHNSIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(4-methylphenyl)methyl]pyrrolidin-3-yl}methyl)-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC传统名: N-({1-[(4-methylphenyl)methyl]pyrrolidin-3-yl}methyl)-2,6-dioxo-1,3-dihydropyrimidine-4-carboxamide
• 别名: N-{[1-(4-methylbenzyl)pyrrolidin-3-yl]methyl}-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.284542
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.7354677
• LogD (pH = 7.4): -1.2056136
• Log P: -0.23396768
• 摩尔折射率: 95.2166 cm^3
• 极化性: 35.821423 Å^3
• 极化表面积: 90.54 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.43
• LOG S: -2.06
• 极化表面积: 98.06 Å^2
• 可自由旋转的化学键: 5