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

• ChemBase编号: 354644
• 分子式: C22H29N5O2S2
• 平均质量: 459.62796
• 单一同位素质量: 459.17626719
• SMILES: c1(c(c2c(s1)ncnc2NCCCN1CCOCC1)C)C(=O)NC(c1sccc1)CC
• Canonical SMILES: CCC(c1cccs1)NC(=O)c1sc2c(c1C)c(NCCCN1CCOCC1)ncn2
• InChI: InChI=1S/C22H29N5O2S2/c1-3-16(17-6-4-13-30-17)26-21(28)19-15(2)18-20(24-14-25-22(18)31-19)23-7-5-8-27-9-11-29-12-10-27/h4,6,13-14,16H,3,5,7-12H2,1-2H3,(H,26,28)(H,23,24,25)
• InChIKey: IXETZBOWGXWDNQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.571017
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.868541
• LogD (pH = 7.4): 3.3258014
• Log P: 3.517191
• 摩尔折射率: 127.727 cm^3
• 极化性: 47.980263 Å^3
• 极化表面积: 79.38 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 4.21
• LOG S: -4.66
• 极化表面积: 79.38 Å^2
• 可自由旋转的化学键: 8