N-[(1-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}-1,2,5,6-tetrahydropyridin-3-yl)methyl]acetamide

• ChemBase编号: 615032
• 分子式: C14H22N4OS
• 平均质量: 294.41568
• 单一同位素质量: 294.15143234
• SMILES: c1(c(nns1)C(C)C)CN1CC(=CCC1)CNC(=O)C
• Canonical SMILES: CC(=O)NCC1=CCCN(C1)Cc1snnc1C(C)C
• InChI: InChI=1S/C14H22N4OS/c1-10(2)14-13(20-17-16-14)9-18-6-4-5-12(8-18)7-15-11(3)19/h5,10H,4,6-9H2,1-3H3,(H,15,19)
• InChIKey: RPJBXNGYPDCVJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}-1,2,5,6-tetrahydropyridin-3-yl)methyl]acetamide
• IUPAC传统名: N-({1-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]-5,6-dihydro-2H-pyridin-3-yl}methyl)acetamide
• 别名: N-({1-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]-1,2,5,6-tetrahydropyridin-3-yl}methyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.108708
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.26711336
• LogD (pH = 7.4): 1.1562213
• Log P: 1.3296188
• 摩尔折射率: 82.7383 cm^3
• 极化性: 31.052055 Å^3
• 极化表面积: 58.12 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: 1
• Log P: 0.16
• LOG S: -2.8
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5