2-amino-3-ethyl-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)-3H-imidazo[4,5-b]pyridine-6-carboxamide

• ChemBase编号: 833543
• 分子式: C18H21N5OS
• 平均质量: 355.45724
• 单一同位素质量: 355.14668132
• SMILES: n1(c(nc2c1ncc(C(=O)NCc1c3c(sc1)CCCC3)c2)N)CC
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)NCc1csc2c1CCCC2
• InChI: InChI=1S/C18H21N5OS/c1-2-23-16-14(22-18(23)19)7-11(8-20-16)17(24)21-9-12-10-25-15-6-4-3-5-13(12)15/h7-8,10H,2-6,9H2,1H3,(H2,19,22)(H,21,24)
• InChIKey: SRNLSDAIHONWMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-3-ethyl-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)-3H-imidazo[4,5-b]pyridine-6-carboxamide
• IUPAC传统名: 2-amino-3-ethyl-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)imidazo[4,5-b]pyridine-6-carboxamide
• 别名: 2-amino-3-ethyl-N-(4,5,6,7-tetrahydro-1-benzothien-3-ylmethyl)-3H-imidazo[4,5-b]pyridine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.27599
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.973372
• LogD (pH = 7.4): 3.0085576
• Log P: 3.0090268
• 摩尔折射率: 99.697 cm^3
• 极化性: 37.232574 Å^3
• 极化表面积: 85.83 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.66
• LOG S: -4.86
• 极化表面积: 85.83 Å^2
• 可自由旋转的化学键: 4