4-{[2-(cyclohex-1-en-1-yl)ethyl]amino}-N-(cyclopropylmethyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 475683
• 分子式: C20H26N4OS
• 平均质量: 370.51164
• 单一同位素质量: 370.18273247
• SMILES: c1(c(c2c(s1)ncnc2NCCC1=CCCCC1)C)C(=O)NCC1CC1
• Canonical SMILES: O=C(c1sc2c(c1C)c(NCCC1=CCCCC1)ncn2)NCC1CC1
• InChI: InChI=1S/C20H26N4OS/c1-13-16-18(21-10-9-14-5-3-2-4-6-14)23-12-24-20(16)26-17(13)19(25)22-11-15-7-8-15/h5,12,15H,2-4,6-11H2,1H3,(H,22,25)(H,21,23,24)
• InChIKey: HCHSCZOAYGCMPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(cyclohex-1-en-1-yl)ethyl]amino}-N-(cyclopropylmethyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: 4-{[2-(cyclohex-1-en-1-yl)ethyl]amino}-N-(cyclopropylmethyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
• 别名: 4-{[2-(1-cyclohexen-1-yl)ethyl]amino}-N-(cyclopropylmethyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.626772
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.9349687
• LogD (pH = 7.4): 3.9365115
• Log P: 3.936531
• 摩尔折射率: 108.5377 cm^3
• 极化性: 40.20328 Å^3
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.94
• LOG S: -6.36
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 7