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

• ChemBase编号: 670502
• 分子式: C20H29N5O3S
• 平均质量: 419.54096
• 单一同位素质量: 419.19911081
• SMILES: c1(c(n2c(n1)scc2)CN1C(C(=O)OC)CCCC1)C(=O)N1CCN(CCC1)C
• Canonical SMILES: COC(=O)C1CCCCN1Cc1c(nc2n1ccs2)C(=O)N1CCCN(CC1)C
• InChI: InChI=1S/C20H29N5O3S/c1-22-7-5-9-23(11-10-22)18(26)17-16(25-12-13-29-20(25)21-17)14-24-8-4-3-6-15(24)19(27)28-2/h12-13,15H,3-11,14H2,1-2H3
• InChIKey: QSDUFYPUEBECEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-{[6-(4-methyl-1,4-diazepane-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}piperidine-2-carboxylate
• IUPAC传统名: methyl 1-{[6-(4-methyl-1,4-diazepane-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}piperidine-2-carboxylate
• 别名: methyl 1-({6-[(4-methyl-1,4-diazepan-1-yl)carbonyl]imidazo[2,1-b][1,3]thiazol-5-yl}methyl)-2-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.371745
• LogD (pH = 7.4): 0.4757747
• Log P: 0.9317705
• 摩尔折射率: 124.0889 cm^3
• 极化性: 43.010757 Å^3
• 极化表面积: 70.39 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: 7
• 质子供体: 0
• Log P: 1.14
• LOG S: -1.03
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 4