N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

• ChemBase编号: 777319
• 分子式: C15H15N5O2S2
• 平均质量: 361.4419
• 单一同位素质量: 361.06671675
• SMILES: c1(c(=O)n2c(nc1)cccc2)C(=O)NCCCSc1sc(nn1)C
• Canonical SMILES: Cc1nnc(s1)SCCCNC(=O)c1cnc2n(c1=O)cccc2
• InChI: InChI=1S/C15H15N5O2S2/c1-10-18-19-15(24-10)23-8-4-6-16-13(21)11-9-17-12-5-2-3-7-20(12)14(11)22/h2-3,5,7,9H,4,6,8H2,1H3,(H,16,21)
• InChIKey: COHMRTKKXCHBIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
• 别名: N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]propyl}-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.350182
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5105208
• LogD (pH = 7.4): 0.5105233
• Log P: 0.51052344
• 摩尔折射率: 96.73 cm^3
• 极化性: 35.228863 Å^3
• 极化表面积: 87.55 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.71
• LOG S: -2.44
• 极化表面积: 89.25 Å^2
• 可自由旋转的化学键: 6