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

• ChemBase编号: 497066
• 分子式: C16H18N4O3
• 平均质量: 314.33912
• 单一同位素质量: 314.13789046
• SMILES: c1(cc(=O)[nH]c(=O)[nH]1)C(=O)NCC1CN(c2ccccc2)CC1
• Canonical SMILES: O=c1[nH]c(=O)[nH]c(c1)C(=O)NCC1CCN(C1)c1ccccc1
• InChI: InChI=1S/C16H18N4O3/c21-14-8-13(18-16(23)19-14)15(22)17-9-11-6-7-20(10-11)12-4-2-1-3-5-12/h1-5,8,11H,6-7,9-10H2,(H,17,22)(H2,18,19,21,23)
• InChIKey: YKSNRXKTADVOSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dioxo-N-[(1-phenylpyrrolidin-3-yl)methyl]-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC传统名: 2,6-dioxo-N-[(1-phenylpyrrolidin-3-yl)methyl]-1,3-dihydropyrimidine-4-carboxamide
• 别名: 2,6-dioxo-N-[(1-phenyl-3-pyrrolidinyl)methyl]-1,2,3,6-tetrahydro-4-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 8.81892
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.012651174
• LogD (pH = 7.4): 0.14624433
• Log P: 0.1645841
• 摩尔折射率: 86.0613 cm^3
• 极化性: 31.855618 Å^3
• 极化表面积: 90.54 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: 0.64
• LOG S: -4.21
• 极化表面积: 98.06 Å^2
• 可自由旋转的化学键: 4