9-hydroxy-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

• ChemBase编号: 508122
• 分子式: C19H19N5O3
• 平均质量: 365.38586
• 单一同位素质量: 365.14878949
• SMILES: n12c(=O)c(cnc1c(ccc2)O)C(=O)NCc1c2c(cnc1C)CNCC2
• Canonical SMILES: O=C(c1cnc2n(c1=O)cccc2O)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C19H19N5O3/c1-11-14(13-4-5-20-7-12(13)8-21-11)9-23-18(26)15-10-22-17-16(25)3-2-6-24(17)19(15)27/h2-3,6,8,10,20,25H,4-5,7,9H2,1H3,(H,23,26)
• InChIKey: WBQGZBPUZPLTSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-hydroxy-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide
• IUPAC传统名: 9-hydroxy-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
• 别名: 9-hydroxy-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.433188
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.4970293
• LogD (pH = 7.4): -1.9704388
• Log P: -0.905963
• 摩尔折射率: 101.2945 cm^3
• 极化性: 37.459396 Å^3
• 极化表面积: 106.92 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: 6
• 质子供体: 3
• Log P: -1.11
• LOG S: -0.93
• 极化表面积: 108.62 Å^2
• 可自由旋转的化学键: 3