methyl 2-({[6-(4-methyl-1,4-diazepane-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}amino)-4-(methylsulfanyl)butanoate

• ChemBase编号: 752607
• 分子式: C19H29N5O3S2
• 平均质量: 439.59526
• 单一同位素质量: 439.17118181
• SMILES: c1(nc2n(c1CNC(C(=O)OC)CCSC)ccs2)C(=O)N1CCN(CCC1)C
• Canonical SMILES: CSCCC(C(=O)OC)NCc1c(nc2n1ccs2)C(=O)N1CCCN(CC1)C
• InChI: InChI=1S/C19H29N5O3S2/c1-22-6-4-7-23(9-8-22)17(25)16-15(24-10-12-29-19(24)21-16)13-20-14(5-11-28-3)18(26)27-2/h10,12,14,20H,4-9,11,13H2,1-3H3
• InChIKey: LLNSTCIWHPGZRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-({[6-(4-methyl-1,4-diazepane-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}amino)-4-(methylsulfanyl)butanoate
• IUPAC传统名: methyl 2-({[6-(4-methyl-1,4-diazepane-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}amino)-4-(methylsulfanyl)butanoate
• 别名: methyl N-({6-[(4-methyl-1,4-diazepan-1-yl)carbonyl]imidazo[2,1-b][1,3]thiazol-5-yl}methyl)methioninate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5335352
• LogD (pH = 7.4): 0.25156558
• Log P: 0.70659274
• 摩尔折射率: 128.4895 cm^3
• 极化性: 44.959934 Å^3
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.16
• LOG S: -2.42
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 7