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

• ChemBase编号: 609955
• 分子式: C20H19N3O3
• 平均质量: 349.38316
• 单一同位素质量: 349.14264148
• SMILES: c1(=O)n2c(ncc1C(=O)NCC1Cc3c(OC1)cccc3)cccc2C
• Canonical SMILES: O=C(c1cnc2n(c1=O)c(C)ccc2)NCC1COc2c(C1)cccc2
• InChI: InChI=1S/C20H19N3O3/c1-13-5-4-8-18-21-11-16(20(25)23(13)18)19(24)22-10-14-9-15-6-2-3-7-17(15)26-12-14/h2-8,11,14H,9-10,12H2,1H3,(H,22,24)
• InChIKey: MICFUFKZYUFZPG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.982528
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5325749
• LogD (pH = 7.4): 1.5325752
• Log P: 1.5325752
• 摩尔折射率: 100.0134 cm^3
• 极化性: 37.024685 Å^3
• 极化表面积: 71.0 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: 4
• 质子供体: 1
• Log P: 1.95
• LOG S: -3.41
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 3