N-[(2,2-dimethyl-1-phenylcyclopropyl)methyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

• ChemBase编号: 703383
• 分子式: C17H19N3O3
• 平均质量: 313.35106
• 单一同位素质量: 313.14264148
• SMILES: C1(C(C1)(C)C)(CNC(=O)c1cc(=O)[nH]c(=O)[nH]1)c1ccccc1
• Canonical SMILES: O=c1[nH]c(=O)[nH]c(c1)C(=O)NCC1(CC1(C)C)c1ccccc1
• InChI: InChI=1S/C17H19N3O3/c1-16(2)9-17(16,11-6-4-3-5-7-11)10-18-14(22)12-8-13(21)20-15(23)19-12/h3-8H,9-10H2,1-2H3,(H,18,22)(H2,19,20,21,23)
• InChIKey: QCPYKCRNRPTWML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,2-dimethyl-1-phenylcyclopropyl)methyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC传统名: N-[(2,2-dimethyl-1-phenylcyclopropyl)methyl]-2,6-dioxo-1,3-dihydropyrimidine-4-carboxamide
• 别名: N-[(2,2-dimethyl-1-phenylcyclopropyl)methyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 8.818771
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.0683107
• LogD (pH = 7.4): 1.0524553
• Log P: 1.0685172
• 摩尔折射率: 85.4523 cm^3
• 极化性: 32.53273 Å^3
• 极化表面积: 87.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.59
• LOG S: -2.84
• 极化表面积: 94.82 Å^2
• 可自由旋转的化学键: 4