N-[1-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-3-yl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

• ChemBase编号: 715937
• 分子式: C20H18N4O4
• 平均质量: 378.38132
• 单一同位素质量: 378.13280508
• SMILES: c1(cc(=O)[nH]c(=O)[nH]1)C(=O)NC1CC(=O)N(Cc2c3c(ccc2)cccc3)C1
• Canonical SMILES: O=c1[nH]c(=O)[nH]c(c1)C(=O)NC1CN(C(=O)C1)Cc1cccc2c1cccc2
• InChI: InChI=1S/C20H18N4O4/c25-17-9-16(22-20(28)23-17)19(27)21-14-8-18(26)24(11-14)10-13-6-3-5-12-4-1-2-7-15(12)13/h1-7,9,14H,8,10-11H2,(H,21,27)(H2,22,23,25,28)
• InChIKey: COLNQLWBLYABJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-3-yl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC传统名: N-[1-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-3-yl]-2,6-dioxo-1,3-dihydropyrimidine-4-carboxamide
• 别名: N-[1-(1-naphthylmethyl)-5-oxopyrrolidin-3-yl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 8.818148
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.14645989
• LogD (pH = 7.4): 0.130582
• Log P: 0.14666651
• 摩尔折射率: 101.1571 cm^3
• 极化性: 39.389374 Å^3
• 极化表面积: 107.61 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: 4
• 质子供体: 3
• Log P: 0.27
• LOG S: -3.5
• 极化表面积: 115.13 Å^2
• 可自由旋转的化学键: 4