4-ethyl-1-methyl-3-({1-[6-methyl-2-(propan-2-yl)pyrimidin-4-yl]piperidin-4-yl}methyl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 406856
• 分子式: C19H30N6O
• 平均质量: 358.4811
• 单一同位素质量: 358.24810961
• SMILES: n1(c(=O)n(nc1CC1CCN(c2nc(nc(c2)C)C(C)C)CC1)C)CC
• Canonical SMILES: CCn1c(CC2CCN(CC2)c2cc(C)nc(n2)C(C)C)nn(c1=O)C
• InChI: InChI=1S/C19H30N6O/c1-6-25-17(22-23(5)19(25)26)12-15-7-9-24(10-8-15)16-11-14(4)20-18(21-16)13(2)3/h11,13,15H,6-10,12H2,1-5H3
• InChIKey: WIWKGQOPWHXQMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-1-methyl-3-({1-[6-methyl-2-(propan-2-yl)pyrimidin-4-yl]piperidin-4-yl}methyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-5-{[1-(2-isopropyl-6-methylpyrimidin-4-yl)piperidin-4-yl]methyl}-2-methyl-1,2,4-triazol-3-one
• 别名: 4-ethyl-5-{[1-(2-isopropyl-6-methylpyrimidin-4-yl)piperidin-4-yl]methyl}-2-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.9711342
• LogD (pH = 7.4): 4.0901012
• Log P: 4.164082
• 摩尔折射率: 103.9026 cm^3
• 极化性: 38.766487 Å^3
• 极化表面积: 64.93 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: 4
• 质子供体: 0
• Log P: 0.79
• LOG S: -2.49
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 5