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

• ChemBase编号: 615833
• 分子式: C22H27N5O2S
• 平均质量: 425.54708
• 单一同位素质量: 425.18854613
• SMILES: c1(c(c2c(s1)ncnc2NCCC1=CCCCC1)C)C(=O)N(Cc1onc(c1)C)C
• Canonical SMILES: Cc1noc(c1)CN(C(=O)c1sc2c(c1C)c(NCCC1=CCCCC1)ncn2)C
• InChI: InChI=1S/C22H27N5O2S/c1-14-11-17(29-26-14)12-27(3)22(28)19-15(2)18-20(24-13-25-21(18)30-19)23-10-9-16-7-5-4-6-8-16/h7,11,13H,4-6,8-10,12H2,1-3H3,(H,23,24,25)
• InChIKey: MRLZTUMAFFSWOE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.32
• LOG S: -5.51
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 7

JChem

• 质子供体: 1
• LogD (pH = 5.5): 3.5184774
• LogD (pH = 7.4): 3.5200002
• Log P: 3.5200198
• 摩尔折射率: 122.016 cm^3
• 极化性: 44.605618 Å^3
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 19.033075
• 质子受体: 5