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

• ChemBase编号: 550044
• 分子式: C23H35N5O3S
• 平均质量: 461.6207
• 单一同位素质量: 461.24606101
• SMILES: c12c(c(sc1ncnc2NC(COC)C)C(=O)NCC1(N2CCOCC2)CCCCC1)C
• Canonical SMILES: COCC(Nc1ncnc2c1c(C)c(s2)C(=O)NCC1(CCCCC1)N1CCOCC1)C
• InChI: InChI=1S/C23H35N5O3S/c1-16(13-30-3)27-20-18-17(2)19(32-22(18)26-15-25-20)21(29)24-14-23(7-5-4-6-8-23)28-9-11-31-12-10-28/h15-16H,4-14H2,1-3H3,(H,24,29)(H,25,26,27)
• InChIKey: STNHQEALVZPQFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-methoxypropan-2-yl)amino]-5-methyl-N-{[1-(morpholin-4-yl)cyclohexyl]methyl}thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: 4-[(1-methoxypropan-2-yl)amino]-5-methyl-N-{[1-(morpholin-4-yl)cyclohexyl]methyl}thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: 4-[(2-methoxy-1-methylethyl)amino]-5-methyl-N-{[1-(4-morpholinyl)cyclohexyl]methyl}thieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.602522
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.7928911
• LogD (pH = 7.4): 2.9020226
• Log P: 2.973418
• 摩尔折射率: 128.7824 cm^3
• 极化性: 48.90588 Å^3
• 极化表面积: 88.61 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: 6
• 质子供体: 2
• Log P: 3.77
• LOG S: -4.2
• 极化表面积: 88.61 Å^2
• 可自由旋转的化学键: 7