4-ethyl-1-({8-methyl-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: 689273
• 分子式: C20H26N6O2
• 平均质量: 382.45944
• 单一同位素质量: 382.2117241
• SMILES: n1(c(=O)n(nc1CC1CCNCC1)Cc1nc2n(c(=O)c1)ccc(c2)C)CC
• Canonical SMILES: CCn1c(CC2CCNCC2)nn(c1=O)Cc1cc(=O)n2c(n1)cc(cc2)C
• InChI: InChI=1S/C20H26N6O2/c1-3-24-18(11-15-4-7-21-8-5-15)23-26(20(24)28)13-16-12-19(27)25-9-6-14(2)10-17(25)22-16/h6,9-10,12,15,21H,3-5,7-8,11,13H2,1-2H3
• InChIKey: XAOCRKXAKXJIFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-1-({8-methyl-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-({8-methyl-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-(4-piperidinylmethyl)-4,5-dihydro-1H-1,2,4-triazol-1-yl]methyl}-8-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): -2.2399168
• LogD (pH = 7.4): -1.7829224
• Log P: 0.9916484
• 摩尔折射率: 109.0269 cm^3
• 极化性: 40.47724 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: 0.13
• LOG S: -3.41
• 极化表面积: 86.22 Å^2
• 可自由旋转的化学键: 5