6-[2-(dimethylamino)-2-(3-methylthiophen-2-yl)ethyl]-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one

• ChemBase编号: 564128
• 分子式: C16H19N3OS
• 平均质量: 301.40656
• 单一同位素质量: 301.12488324
• SMILES: N1(C(=O)c2c(C1)nccc2)CC(c1c(ccs1)C)N(C)C
• Canonical SMILES: CN(C(c1sccc1C)CN1Cc2c(C1=O)cccn2)C
• InChI: InChI=1S/C16H19N3OS/c1-11-6-8-21-15(11)14(18(2)3)10-19-9-13-12(16(19)20)5-4-7-17-13/h4-8,14H,9-10H2,1-3H3
• InChIKey: UVQYOIBKPZMBCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[2-(dimethylamino)-2-(3-methylthiophen-2-yl)ethyl]-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one
• IUPAC传统名: 6-[2-(dimethylamino)-2-(3-methylthiophen-2-yl)ethyl]-7H-pyrrolo[3,4-b]pyridin-5-one
• 别名: 6-[2-(dimethylamino)-2-(3-methyl-2-thienyl)ethyl]-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-5-one

理论计算性质

JChem

• Acid pKa: 13.979171
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.62669
• LogD (pH = 7.4): 1.1439773
• Log P: 2.1154525
• 摩尔折射率: 85.0383 cm^3
• 极化性: 32.26901 Å^3
• 极化表面积: 36.44 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: 0
• Log P: 1.94
• LOG S: -3.06
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4