4-ethyl-1-({4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl}methyl)-3-(piperidin-4-ylmethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 696938
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: n1(c(=O)n(nc1CC1CCNCC1)Cc1nc2n(c(=O)c1)cccc2)CC
• Canonical SMILES: CCn1c(CC2CCNCC2)nn(c1=O)Cc1cc(=O)n2c(n1)cccc2
• InChI: InChI=1S/C19H24N6O2/c1-2-23-17(11-14-6-8-20-9-7-14)22-25(19(23)27)13-15-12-18(26)24-10-4-3-5-16(24)21-15/h3-5,10,12,14,20H,2,6-9,11,13H2,1H3
• InChIKey: MSQHKWAUJLUBBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-1-({4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl}methyl)-3-(piperidin-4-ylmethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-2-({4-oxopyrido[1,2-a]pyrimidin-2-yl}methyl)-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one
• 别名: 2-{[4-ethyl-5-oxo-3-(piperidin-4-ylmethyl)-4,5-dihydro-1H-1,2,4-triazol-1-yl]methyl}-4H-pyrido[1,2-a]pyrimidin-4-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.483278
• LogD (pH = 7.4): -2.0262837
• Log P: 0.74828714
• 摩尔折射率: 104.7449 cm^3
• 极化性: 38.64043 Å^3
• 极化表面积: 80.61 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.46
• LOG S: -2.8
• 极化表面积: 86.22 Å^2
• 可自由旋转的化学键: 5