1-{3-[3-(4-ethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-oxopropyl}-4,6-dimethyl-1,2-dihydropyrimidin-2-one

• ChemBase编号: 368323
• 分子式: C18H26N6O3
• 平均质量: 374.43744
• 单一同位素质量: 374.20663872
• SMILES: n1(c(n[nH]c1=O)C1CN(C(=O)CCn2c(=O)nc(cc2C)C)CCC1)CC
• Canonical SMILES: CCn1c(=O)[nH]nc1C1CCCN(C1)C(=O)CCn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C18H26N6O3/c1-4-23-16(20-21-18(23)27)14-6-5-8-22(11-14)15(25)7-9-24-13(3)10-12(2)19-17(24)26/h10,14H,4-9,11H2,1-3H3,(H,21,27)
• InChIKey: AWEOLYNBEPOTPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[3-(4-ethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-oxopropyl}-4,6-dimethyl-1,2-dihydropyrimidin-2-one
• IUPAC传统名: 1-{3-[3-(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-oxopropyl}-4,6-dimethylpyrimidin-2-one
• 别名: 1-{3-[3-(4-ethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-oxopropyl}-4,6-dimethylpyrimidin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 10.133119
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.13619746
• LogD (pH = 7.4): -0.1369294
• Log P: -0.13618758
• 摩尔折射率: 101.0658 cm^3
• 极化性: 37.7511 Å^3
• 极化表面积: 97.68 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: -1.53
• LOG S: -1.93
• 极化表面积: 105.88 Å^2
• 可自由旋转的化学键: 5