(1-benzothiophen-2-ylmethyl)({4-[2-(4-{imidazo[1,2-a]pyridine-2-carbonyl}piperazin-1-yl)ethoxy]phenyl}methyl)methylamine

• ChemBase编号: 824088
• 分子式: C31H33N5O2S
• 平均质量: 539.69102
• 单一同位素质量: 539.23549632
• SMILES: c1(nc2n(c1)cccc2)C(=O)N1CCN(CC1)CCOc1ccc(CN(Cc2sc3c(c2)cccc3)C)cc1
• Canonical SMILES: CN(Cc1cc2c(s1)cccc2)Cc1ccc(cc1)OCCN1CCN(CC1)C(=O)c1cn2c(n1)cccc2
• InChI: InChI=1S/C31H33N5O2S/c1-33(22-27-20-25-6-2-3-7-29(25)39-27)21-24-9-11-26(12-10-24)38-19-18-34-14-16-35(17-15-34)31(37)28-23-36-13-5-4-8-30(36)32-28/h2-13,20,23H,14-19,21-22H2,1H3
• InChIKey: JUZPNJOPXNGIET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-benzothiophen-2-ylmethyl)({4-[2-(4-{imidazo[1,2-a]pyridine-2-carbonyl}piperazin-1-yl)ethoxy]phenyl}methyl)methylamine
• IUPAC传统名: (1-benzothiophen-2-ylmethyl)({4-[2-(4-{imidazo[1,2-a]pyridine-2-carbonyl}piperazin-1-yl)ethoxy]phenyl}methyl)methylamine
• 别名: (1-benzothien-2-ylmethyl)(4-{2-[4-(imidazo[1,2-a]pyridin-2-ylcarbonyl)-1-piperazinyl]ethoxy}benzyl)methylamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.4832401
• LogD (pH = 7.4): 3.139577
• Log P: 4.6088953
• 摩尔折射率: 157.318 cm^3
• 极化性: 61.064922 Å^3
• 极化表面积: 53.32 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.99
• LOG S: -4.95
• 极化表面积: 53.32 Å^2
• 可自由旋转的化学键: 9