2-cyclopropyl-6-oxo-N-[1-(thiophene-2-carbonyl)piperidin-3-yl]-1,6-dihydropyrimidine-5-carboxamide

• ChemBase编号: 708318
• 分子式: C18H20N4O3S
• 平均质量: 372.4414
• 单一同位素质量: 372.12561152
• SMILES: c1(c(=O)[nH]c(nc1)C1CC1)C(=O)NC1CN(C(=O)c2sccc2)CCC1
• Canonical SMILES: O=C(c1cnc([nH]c1=O)C1CC1)NC1CCCN(C1)C(=O)c1cccs1
• InChI: InChI=1S/C18H20N4O3S/c23-16(13-9-19-15(11-5-6-11)21-17(13)24)20-12-3-1-7-22(10-12)18(25)14-4-2-8-26-14/h2,4,8-9,11-12H,1,3,5-7,10H2,(H,20,23)(H,19,21,24)
• InChIKey: HHQLGBGYOWCZPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-6-oxo-N-[1-(thiophene-2-carbonyl)piperidin-3-yl]-1,6-dihydropyrimidine-5-carboxamide
• IUPAC传统名: 2-cyclopropyl-4-oxo-N-[1-(thiophene-2-carbonyl)piperidin-3-yl]-3H-pyrimidine-5-carboxamide
• 别名: 2-cyclopropyl-6-oxo-N-[1-(2-thienylcarbonyl)piperidin-3-yl]-1,6-dihydropyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.948084
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.75271
• LogD (pH = 7.4): 0.7421244
• Log P: 0.752848
• 摩尔折射率: 96.604 cm^3
• 极化性: 36.583687 Å^3
• 极化表面积: 90.87 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: 2
• Log P: -0.51
• LOG S: -2.79
• 极化表面积: 95.16 Å^2
• 可自由旋转的化学键: 4