7-{[4-(1-tert-butyl-1H-pyrazol-4-yl)-1,2,3,6-tetrahydropyridin-1-yl]methyl}-2-ethyl-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

• ChemBase编号: 851033
• 分子式: C20H26N6OS
• 平均质量: 398.52504
• 单一同位素质量: 398.18888048
• SMILES: n12c(sc(n2)CC)nc(cc1=O)CN1CC=C(c2cn(nc2)C(C)(C)C)CC1
• Canonical SMILES: CCc1nn2c(s1)nc(cc2=O)CN1CCC(=CC1)c1cnn(c1)C(C)(C)C
• InChI: InChI=1S/C20H26N6OS/c1-5-17-23-26-18(27)10-16(22-19(26)28-17)13-24-8-6-14(7-9-24)15-11-21-25(12-15)20(2,3)4/h6,10-12H,5,7-9,13H2,1-4H3
• InChIKey: HEALRJKQBDNMBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{[4-(1-tert-butyl-1H-pyrazol-4-yl)-1,2,3,6-tetrahydropyridin-1-yl]methyl}-2-ethyl-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
• IUPAC传统名: 7-{[4-(1-tert-butylpyrazol-4-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl}-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
• 别名: 7-{[4-(1-tert-butyl-1H-pyrazol-4-yl)-3,6-dihydropyridin-1(2H)-yl]methyl}-2-ethyl-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0263472
• LogD (pH = 7.4): 2.9369001
• Log P: 2.9784508
• 摩尔折射率: 126.45 cm^3
• 极化性: 43.064625 Å^3
• 极化表面积: 66.09 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: 0
• Log P: 1.16
• LOG S: -3.1
• 极化表面积: 68.32 Å^2
• 可自由旋转的化学键: 5