N-{1-[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]ethyl}-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

• ChemBase编号: 744268
• 分子式: C17H20N6O3
• 平均质量: 356.3791
• 单一同位素质量: 356.15968853
• SMILES: c1(c(=O)n2c(nc1)cccc2)C(=O)NC(c1n(cnn1)CCCOC)C
• Canonical SMILES: COCCCn1cnnc1C(NC(=O)c1cnc2n(c1=O)cccc2)C
• InChI: InChI=1S/C17H20N6O3/c1-12(15-21-19-11-22(15)7-5-9-26-2)20-16(24)13-10-18-14-6-3-4-8-23(14)17(13)25/h3-4,6,8,10-12H,5,7,9H2,1-2H3,(H,20,24)
• InChIKey: JIQAFFOBZRRBKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]ethyl}-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-{1-[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]ethyl}-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
• 别名: N-{1-[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]ethyl}-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.284502
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.93392646
• LogD (pH = 7.4): -0.9338212
• Log P: -0.93381476
• 摩尔折射率: 98.1324 cm^3
• 极化性: 35.532284 Å^3
• 极化表面积: 101.71 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.93
• LOG S: -2.31
• 极化表面积: 103.41 Å^2
• 可自由旋转的化学键: 7