N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-3,5-dimethyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 476061
• 分子式: C19H20N4O2S
• 平均质量: 368.4527
• 单一同位素质量: 368.1306969
• SMILES: c12c(sc(c1C)C(=O)NCCN1c3c(CC1)cccc3)ncn(c2=O)C
• Canonical SMILES: O=C(c1sc2c(c1C)c(=O)n(cn2)C)NCCN1CCc2c1cccc2
• InChI: InChI=1S/C19H20N4O2S/c1-12-15-18(21-11-22(2)19(15)25)26-16(12)17(24)20-8-10-23-9-7-13-5-3-4-6-14(13)23/h3-6,11H,7-10H2,1-2H3,(H,20,24)
• InChIKey: XWGRXYLUIRIUMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-3,5-dimethyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: N-[2-(2,3-dihydroindol-1-yl)ethyl]-3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
• 别名: N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-3,5-dimethyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 13.598842
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5573266
• LogD (pH = 7.4): 2.5645926
• Log P: 2.5646863
• 摩尔折射率: 104.6894 cm^3
• 极化性: 37.44366 Å^3
• 极化表面积: 65.01 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: 1
• Log P: 1.86
• LOG S: -3.48
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4