5-methyl-4-[(oxolan-2-ylmethyl)amino]-N-[3-(pyridin-4-yl)propyl]thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 580482
• 分子式: C21H25N5O2S
• 平均质量: 411.5205
• 单一同位素质量: 411.17289607
• SMILES: c1(c(c2c(s1)ncnc2NCC1OCCC1)C)C(=O)NCCCc1ccncc1
• Canonical SMILES: O=C(c1sc2c(c1C)c(NCC1CCCO1)ncn2)NCCCc1ccncc1
• InChI: InChI=1S/C21H25N5O2S/c1-14-17-19(24-12-16-5-3-11-28-16)25-13-26-21(17)29-18(14)20(27)23-8-2-4-15-6-9-22-10-7-15/h6-7,9-10,13,16H,2-5,8,11-12H2,1H3,(H,23,27)(H,24,25,26)
• InChIKey: WRDHKYHPBCCTMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-4-[(oxolan-2-ylmethyl)amino]-N-[3-(pyridin-4-yl)propyl]thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: 5-methyl-4-[(oxolan-2-ylmethyl)amino]-N-[3-(pyridin-4-yl)propyl]thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: 5-methyl-N-[3-(4-pyridinyl)propyl]-4-[(tetrahydro-2-furanylmethyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.629571
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.621062
• LogD (pH = 7.4): 2.7374926
• Log P: 2.7392547
• 摩尔折射率: 115.3891 cm^3
• 极化性: 43.210003 Å^3
• 极化表面积: 89.03 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: 2.71
• LOG S: -5.93
• 极化表面积: 89.03 Å^2
• 可自由旋转的化学键: 8