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

• ChemBase编号: 404112
• 分子式: C23H27N5OS
• 平均质量: 421.55838
• 单一同位素质量: 421.19363151
• SMILES: c1(c(c2c(s1)ncnc2NCCC1=CCCCC1)C)C(=O)NCCc1ncccc1
• Canonical SMILES: O=C(c1sc2c(c1C)c(NCCC1=CCCCC1)ncn2)NCCc1ccccn1
• InChI: InChI=1S/C23H27N5OS/c1-16-19-21(25-13-10-17-7-3-2-4-8-17)27-15-28-23(19)30-20(16)22(29)26-14-11-18-9-5-6-12-24-18/h5-7,9,12,15H,2-4,8,10-11,13-14H2,1H3,(H,26,29)(H,25,27,28)
• InChIKey: FAEWDXFUBJDVQS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.625237
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.93568
• LogD (pH = 7.4): 3.9806347
• Log P: 3.981239
• 摩尔折射率: 123.2286 cm^3
• 极化性: 45.94156 Å^3
• 极化表面积: 79.8 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.57
• LOG S: -7.16
• 极化表面积: 79.8 Å^2
• 可自由旋转的化学键: 8