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

• ChemBase编号: 832200
• 分子式: C22H25N5OS2
• 平均质量: 439.5968
• 单一同位素质量: 439.15005245
• SMILES: c1(nc2n(c1CNCc1sc3c(c1)cccc3)ccs2)C(=O)N1CCN(CCC1)C
• Canonical SMILES: CN1CCCN(CC1)C(=O)c1nc2n(c1CNCc1cc3c(s1)cccc3)ccs2
• InChI: InChI=1S/C22H25N5OS2/c1-25-7-4-8-26(10-9-25)21(28)20-18(27-11-12-29-22(27)24-20)15-23-14-17-13-16-5-2-3-6-19(16)30-17/h2-3,5-6,11-13,23H,4,7-10,14-15H2,1H3
• InChIKey: NNYUWPVHCHTMBB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7277616
• LogD (pH = 7.4): 1.6484014
• Log P: 2.5954602
• 摩尔折射率: 133.79 cm^3
• 极化性: 47.621002 Å^3
• 极化表面积: 52.88 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: 5
• 质子供体: 1
• Log P: 1.86
• LOG S: -4.05
• 极化表面积: 52.88 Å^2
• 可自由旋转的化学键: 5