N-(furan-2-ylmethyl)-N-(3-methylbutan-2-yl)-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

• ChemBase编号: 504896
• 分子式: C19H21N3O3
• 平均质量: 339.38834
• 单一同位素质量: 339.15829155
• SMILES: c1(c(=O)n2c(nc1)cccc2)C(=O)N(C(C(C)C)C)Cc1occc1
• Canonical SMILES: CC(C(N(C(=O)c1cnc2n(c1=O)cccc2)Cc1ccco1)C)C
• InChI: InChI=1S/C19H21N3O3/c1-13(2)14(3)22(12-15-7-6-10-25-15)19(24)16-11-20-17-8-4-5-9-21(17)18(16)23/h4-11,13-14H,12H2,1-3H3
• InChIKey: LYUWHFZGMMUHJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-N-(3-methylbutan-2-yl)-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-(furan-2-ylmethyl)-N-(3-methylbutan-2-yl)-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
• 别名: N-(1,2-dimethylpropyl)-N-(2-furylmethyl)-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2113163
• LogD (pH = 7.4): 2.2113168
• Log P: 2.2113168
• 摩尔折射率: 95.7855 cm^3
• 极化性: 35.788074 Å^3
• 极化表面积: 66.12 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: 0
• Log P: 1.49
• LOG S: -2.95
• 极化表面积: 67.82 Å^2
• 可自由旋转的化学键: 5