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

• ChemBase编号: 733008
• 分子式: C18H27N5O2S
• 平均质量: 377.50428
• 单一同位素质量: 377.18854613
• SMILES: c1(c(c2c(s1)ncnc2NCCCN1CCOCC1)C)C(=O)NC(C)C
• Canonical SMILES: CC(NC(=O)c1sc2c(c1C)c(NCCCN1CCOCC1)ncn2)C
• InChI: InChI=1S/C18H27N5O2S/c1-12(2)22-17(24)15-13(3)14-16(20-11-21-18(14)26-15)19-5-4-6-23-7-9-25-10-8-23/h11-12H,4-10H2,1-3H3,(H,22,24)(H,19,20,21)
• InChIKey: VFNOCBFBGZXSCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-4-{[3-(morpholin-4-yl)propyl]amino}-N-(propan-2-yl)thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: N-isopropyl-5-methyl-4-{[3-(morpholin-4-yl)propyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: N-isopropyl-5-methyl-4-{[3-(4-morpholinyl)propyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.745125
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.06546087
• LogD (pH = 7.4): 1.5227296
• Log P: 1.7141219
• 摩尔折射率: 106.4491 cm^3
• 极化性: 39.73116 Å^3
• 极化表面积: 79.38 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: 5
• 质子供体: 2
• Log P: 2.6
• LOG S: -3.36
• 极化表面积: 79.38 Å^2
• 可自由旋转的化学键: 6