N-[3-hydroxy-2-(thiophen-3-ylmethyl)propyl]-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

• ChemBase编号: 780602
• 分子式: C17H17N3O3S
• 平均质量: 343.40018
• 单一同位素质量: 343.09906242
• SMILES: c1(c(=O)n2c(nc1)cccc2)C(=O)NCC(Cc1cscc1)CO
• Canonical SMILES: OCC(Cc1cscc1)CNC(=O)c1cnc2n(c1=O)cccc2
• InChI: InChI=1S/C17H17N3O3S/c21-10-13(7-12-4-6-24-11-12)8-19-16(22)14-9-18-15-3-1-2-5-20(15)17(14)23/h1-6,9,11,13,21H,7-8,10H2,(H,19,22)
• InChIKey: VSVYGYSJSAKOMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-hydroxy-2-(thiophen-3-ylmethyl)propyl]-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-[3-hydroxy-2-(thiophen-3-ylmethyl)propyl]-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
• 别名: N-[3-hydroxy-2-(3-thienylmethyl)propyl]-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.832494
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7500383
• LogD (pH = 7.4): 0.7500387
• Log P: 0.7500387
• 摩尔折射率: 93.0982 cm^3
• 极化性: 34.54633 Å^3
• 极化表面积: 82.0 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: 4
• 质子供体: 2
• Log P: 0.34
• LOG S: -3.3
• 极化表面积: 83.7 Å^2
• 可自由旋转的化学键: 6