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

• ChemBase编号: 617235
• 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)NCC1c3c(CCO1)cccc3)cccc2C
• Canonical SMILES: O=C(c1cnc2n(c1=O)c(C)ccc2)NCC1OCCc2c1cccc2
• InChI: InChI=1S/C20H19N3O3/c1-13-5-4-8-18-21-11-16(20(25)23(13)18)19(24)22-12-17-15-7-3-2-6-14(15)9-10-26-17/h2-8,11,17H,9-10,12H2,1H3,(H,22,24)
• InChIKey: OAKZDRGUGPTFGO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.784507
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5212684
• LogD (pH = 7.4): 1.5212686
• Log P: 1.5212687
• 摩尔折射率: 100.1773 cm^3
• 极化性: 36.95853 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: 1.31
• LOG S: -2.87
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 3