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

• ChemBase编号: 513626
• 分子式: C22H31N5O2S
• 平均质量: 429.57884
• 单一同位素质量: 429.21984626
• SMILES: c1(c(c2c(s1)ncnc2NCCC1=CCCCC1)C)C(=O)NCCN1CCOCC1
• Canonical SMILES: O=C(c1sc2c(c1C)c(NCCC1=CCCCC1)ncn2)NCCN1CCOCC1
• InChI: InChI=1S/C22H31N5O2S/c1-16-18-20(23-8-7-17-5-3-2-4-6-17)25-15-26-22(18)30-19(16)21(28)24-9-10-27-11-13-29-14-12-27/h5,15H,2-4,6-14H2,1H3,(H,24,28)(H,23,25,26)
• InChIKey: YBTPUVMHFYECED-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-(morpholin-4-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-(morpholin-4-yl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: 4-{[2-(1-cyclohexen-1-yl)ethyl]amino}-5-methyl-N-[2-(4-morpholinyl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.6128435
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.6902518
• LogD (pH = 7.4): 2.951513
• Log P: 2.9560978
• 摩尔折射率: 123.6893 cm^3
• 极化性: 46.113758 Å^3
• 极化表面积: 79.38 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: 5
• 质子供体: 2
• Log P: 4.36
• LOG S: -4.75
• 极化表面积: 79.38 Å^2
• 可自由旋转的化学键: 8