2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-{4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 668546
• 分子式: C16H22N6OS2
• 平均质量: 378.51548
• 单一同位素质量: 378.12965135
• SMILES: n1(c(ncc1)C1CCN(C(=O)CSc2sc(nn2)N)CC1)CC1CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1nccn1CC1CC1)CSc1nnc(s1)N
• InChI: InChI=1S/C16H22N6OS2/c17-15-19-20-16(25-15)24-10-13(23)21-6-3-12(4-7-21)14-18-5-8-22(14)9-11-1-2-11/h5,8,11-12H,1-4,6-7,9-10H2,(H2,17,19)
• InChIKey: RXYLVDZGUXCOPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-{4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-{4-[1-(cyclopropylmethyl)imidazol-2-yl]piperidin-1-yl}ethanone
• 别名: 5-[(2-{4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-2-oxoethyl)thio]-1,3,4-thiadiazol-2-amine

理论计算性质

JChem

• Acid pKa: 14.450418
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.3213385
• LogD (pH = 7.4): 0.9711747
• Log P: 1.0016923
• 摩尔折射率: 101.6733 cm^3
• 极化性: 37.862545 Å^3
• 极化表面积: 89.93 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.56
• LOG S: -3.29
• 极化表面积: 89.93 Å^2
• 可自由旋转的化学键: 6