6-methyl-4-oxo-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

• ChemBase编号: 703861
• 分子式: C21H21N3O3
• 平均质量: 363.40974
• 单一同位素质量: 363.15829155
• SMILES: c1(=O)n2c(ncc1C(=O)NCC1Cc3c(OCC1)cccc3)cccc2C
• Canonical SMILES: O=C(c1cnc2n(c1=O)c(C)ccc2)NCC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C21H21N3O3/c1-14-5-4-8-19-22-13-17(21(26)24(14)19)20(25)23-12-15-9-10-27-18-7-3-2-6-16(18)11-15/h2-8,13,15H,9-12H2,1H3,(H,23,25)
• InChIKey: YHKRWUYGOVUUSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-4-oxo-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-4H-pyrido[1,2-a]pyrimidine-3-carboxamide
• IUPAC传统名: 6-methyl-4-oxo-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)pyrido[1,2-a]pyrimidine-3-carboxamide
• 别名: 6-methyl-4-oxo-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.035381
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9355868
• LogD (pH = 7.4): 1.9355872
• Log P: 1.9355872
• 摩尔折射率: 104.7132 cm^3
• 极化性: 38.86394 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: 2.37
• LOG S: -3.87
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 3