N-(cyclohex-1-en-1-ylmethyl)-6-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

• ChemBase编号: 656394
• 分子式: C17H19N3O2
• 平均质量: 297.35166
• 单一同位素质量: 297.14772686
• SMILES: c1(=O)n2c(ncc1C(=O)NCC1=CCCCC1)cccc2C
• Canonical SMILES: O=C(c1cnc2n(c1=O)c(C)ccc2)NCC1=CCCCC1
• InChI: InChI=1S/C17H19N3O2/c1-12-6-5-9-15-18-11-14(17(22)20(12)15)16(21)19-10-13-7-3-2-4-8-13/h5-7,9,11H,2-4,8,10H2,1H3,(H,19,21)
• InChIKey: MDBNVWJDLMNGMD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.434037
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5307724
• LogD (pH = 7.4): 1.530773
• Log P: 1.530773
• 摩尔折射率: 88.0594 cm^3
• 极化性: 32.03461 Å^3
• 极化表面积: 61.77 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.12
• LOG S: -3.18
• 极化表面积: 63.47 Å^2
• 可自由旋转的化学键: 3