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

• ChemBase编号: 315759
• 分子式: C21H33N5O2S
• 平均质量: 419.58402
• 单一同位素质量: 419.23549632
• SMILES: c1(c(n2c(n1)scc2)CN1CC(OCCC)CCC1)C(=O)N1CCN(CCC1)C
• Canonical SMILES: CCCOC1CCCN(C1)Cc1c(nc2n1ccs2)C(=O)N1CCCN(CC1)C
• InChI: InChI=1S/C21H33N5O2S/c1-3-13-28-17-6-4-8-24(15-17)16-18-19(22-21-26(18)12-14-29-21)20(27)25-9-5-7-23(2)10-11-25/h12,14,17H,3-11,13,15-16H2,1-2H3
• InChIKey: GYKLAAPOWFEVIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-{5-[(3-propoxypiperidin-1-yl)methyl]imidazo[2,1-b][1,3]thiazole-6-carbonyl}-1,4-diazepane
• IUPAC传统名: 1-methyl-4-{5-[(3-propoxypiperidin-1-yl)methyl]imidazo[2,1-b][1,3]thiazole-6-carbonyl}-1,4-diazepane
• 别名: 6-[(4-methyl-1,4-diazepan-1-yl)carbonyl]-5-[(3-propoxy-1-piperidinyl)methyl]imidazo[2,1-b][1,3]thiazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.1681802
• LogD (pH = 7.4): 0.9237247
• Log P: 1.54349
• 摩尔折射率: 128.8752 cm^3
• 极化性: 44.74033 Å^3
• 极化表面积: 53.32 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: 6
• 质子供体: 0
• Log P: 1.6
• LOG S: -1.67
• 极化表面积: 53.32 Å^2
• 可自由旋转的化学键: 4