N-[3-(1H-imidazol-1-yl)propyl]-6-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

• ChemBase编号: 405806
• 分子式: C16H17N5O2
• 平均质量: 311.33848
• 单一同位素质量: 311.13822481
• SMILES: c1(=O)n2c(ncc1C(=O)NCCCn1cncc1)cccc2C
• Canonical SMILES: O=C(c1cnc2n(c1=O)c(C)ccc2)NCCCn1cncc1
• InChI: InChI=1S/C16H17N5O2/c1-12-4-2-5-14-19-10-13(16(23)21(12)14)15(22)18-6-3-8-20-9-7-17-11-20/h2,4-5,7,9-11H,3,6,8H2,1H3,(H,18,22)
• InChIKey: CMKOXETWBBCQCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(1H-imidazol-1-yl)propyl]-6-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-[3-(imidazol-1-yl)propyl]-6-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
• 别名: N-[3-(1H-imidazol-1-yl)propyl]-6-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.98004
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.82183427
• LogD (pH = 7.4): -0.35766318
• Log P: -0.28899783
• 摩尔折射率: 88.3473 cm^3
• 极化性: 32.069267 Å^3
• 极化表面积: 79.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.29
• LOG S: -2.53
• 极化表面积: 81.29 Å^2
• 可自由旋转的化学键: 5