N-[(2,2-dimethyl-1-phenylcyclopropyl)methyl]-3-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)propanamide

• ChemBase编号: 735439
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: C1(C(C1)(C)C)(CNC(=O)CCn1c(=O)[nH]c(=O)cc1)c1ccccc1
• Canonical SMILES: O=C(CCn1ccc(=O)[nH]c1=O)NCC1(CC1(C)C)c1ccccc1
• InChI: InChI=1S/C19H23N3O3/c1-18(2)12-19(18,14-6-4-3-5-7-14)13-20-15(23)8-10-22-11-9-16(24)21-17(22)25/h3-7,9,11H,8,10,12-13H2,1-2H3,(H,20,23)(H,21,24,25)
• InChIKey: IXOJGAMYPBGFDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,2-dimethyl-1-phenylcyclopropyl)methyl]-3-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)propanamide
• IUPAC传统名: N-[(2,2-dimethyl-1-phenylcyclopropyl)methyl]-3-(2,4-dioxo-3H-pyrimidin-1-yl)propanamide
• 别名: N-[(2,2-dimethyl-1-phenylcyclopropyl)methyl]-3-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)propanamide

理论计算性质

JChem

• Acid pKa: 9.762031
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3795394
• LogD (pH = 7.4): 1.3777015
• Log P: 1.3795629
• 摩尔折射率: 93.8277 cm^3
• 极化性: 36.20596 Å^3
• 极化表面积: 78.51 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: 3
• 质子供体: 2
• Log P: 1.33
• LOG S: -2.83
• 极化表面积: 83.96 Å^2
• 可自由旋转的化学键: 6