N-({4-benzyl-5-[(oxolan-2-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}methyl)-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

• ChemBase编号: 358700
• 分子式: C24H24N6O3S
• 平均质量: 476.55076
• 单一同位素质量: 476.16305966
• SMILES: n1(c(nnc1CNC(=O)c1c(=O)n2c(nc1)cccc2)SCC1OCCC1)Cc1ccccc1
• Canonical SMILES: O=C(c1cnc2n(c1=O)cccc2)NCc1nnc(n1Cc1ccccc1)SCC1CCCO1
• InChI: InChI=1S/C24H24N6O3S/c31-22(19-13-25-20-10-4-5-11-29(20)23(19)32)26-14-21-27-28-24(34-16-18-9-6-12-33-18)30(21)15-17-7-2-1-3-8-17/h1-5,7-8,10-11,13,18H,6,9,12,14-16H2,(H,26,31)
• InChIKey: HZIDOTMSDWYKJC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.495619
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.6802543
• LogD (pH = 7.4): 1.6802772
• Log P: 1.6802807
• 摩尔折射率: 133.0323 cm^3
• 极化性: 49.267036 Å^3
• 极化表面积: 101.71 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -0.02
• LOG S: -4.27
• 极化表面积: 103.41 Å^2
• 可自由旋转的化学键: 8