N-{[4-(cyclobutylmethoxy)phenyl]methyl}-N-cyclopropyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

• ChemBase编号: 560719
• 分子式: C20H23N3O4
• 平均质量: 369.41432
• 单一同位素质量: 369.16885623
• SMILES: c1(C(=O)N(C2CC2)Cc2ccc(OCC3CCC3)cc2)cc(=O)[nH]c(=O)[nH]1
• Canonical SMILES: O=c1[nH]c(=O)[nH]c(c1)C(=O)N(C1CC1)Cc1ccc(cc1)OCC1CCC1
• InChI: InChI=1S/C20H23N3O4/c24-18-10-17(21-20(26)22-18)19(25)23(15-6-7-15)11-13-4-8-16(9-5-13)27-12-14-2-1-3-14/h4-5,8-10,14-15H,1-3,6-7,11-12H2,(H2,21,22,24,26)
• InChIKey: WRBCEQRUEXFTDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(cyclobutylmethoxy)phenyl]methyl}-N-cyclopropyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC传统名: N-{[4-(cyclobutylmethoxy)phenyl]methyl}-N-cyclopropyl-2,6-dioxo-1,3-dihydropyrimidine-4-carboxamide
• 别名: N-[4-(cyclobutylmethoxy)benzyl]-N-cyclopropyl-2,6-dioxo-1,2,3,6-tetrahydro-4-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 8.812669
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.670048
• LogD (pH = 7.4): 1.6539724
• Log P: 1.6702573
• 摩尔折射率: 99.7202 cm^3
• 极化性: 38.019165 Å^3
• 极化表面积: 87.74 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: 4
• 质子供体: 2
• Log P: 1.4
• LOG S: -4.38
• 极化表面积: 95.26 Å^2
• 可自由旋转的化学键: 7