2-(4-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidine-1-carbonyl)thiophen-3-amine

• ChemBase编号: 380575
• 分子式: C17H25N5OS
• 平均质量: 347.4783
• 单一同位素质量: 347.17798145
• SMILES: c1(C(=O)N2CCC(c3n(ccn3)CCN(C)C)CC2)c(ccs1)N
• Canonical SMILES: CN(CCn1ccnc1C1CCN(CC1)C(=O)c1sccc1N)C
• InChI: InChI=1S/C17H25N5OS/c1-20(2)10-11-21-9-6-19-16(21)13-3-7-22(8-4-13)17(23)15-14(18)5-12-24-15/h5-6,9,12-13H,3-4,7-8,10-11,18H2,1-2H3
• InChIKey: RGNGACAZPMEVFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidine-1-carbonyl)thiophen-3-amine
• IUPAC传统名: 2-(4-{1-[2-(dimethylamino)ethyl]imidazol-2-yl}piperidine-1-carbonyl)thiophen-3-amine
• 别名: 2-[(4-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}-1-piperidinyl)carbonyl]-3-thiophenamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9743247
• LogD (pH = 7.4): -0.009390511
• Log P: 1.5218111
• 摩尔折射率: 98.6276 cm^3
• 极化性: 36.663807 Å^3
• 极化表面积: 67.39 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: 3
• 质子供体: 1
• Log P: 0.81
• LOG S: -2.42
• 极化表面积: 67.39 Å^2
• 可自由旋转的化学键: 5