5-methyl-N-[2-(propan-2-yloxy)ethyl]-4-[(1,2,3,4-tetrahydronaphthalen-1-yl)amino]thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 406765
• 分子式: C23H28N4O2S
• 平均质量: 424.55902
• 单一同位素质量: 424.19329716
• SMILES: c12c(c(sc1ncnc2NC1c2c(CCC1)cccc2)C(=O)NCCOC(C)C)C
• Canonical SMILES: CC(OCCNC(=O)c1sc2c(c1C)c(ncn2)NC1CCCc2c1cccc2)C
• InChI: InChI=1S/C23H28N4O2S/c1-14(2)29-12-11-24-22(28)20-15(3)19-21(25-13-26-23(19)30-20)27-18-10-6-8-16-7-4-5-9-17(16)18/h4-5,7,9,13-14,18H,6,8,10-12H2,1-3H3,(H,24,28)(H,25,26,27)
• InChIKey: XLGOHYJPIKRLTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-[2-(propan-2-yloxy)ethyl]-4-[(1,2,3,4-tetrahydronaphthalen-1-yl)amino]thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: N-(2-isopropoxyethyl)-5-methyl-4-(1,2,3,4-tetrahydronaphthalen-1-ylamino)thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: N-(2-isopropoxyethyl)-5-methyl-4-(1,2,3,4-tetrahydro-1-naphthalenylamino)thieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.594012
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.518952
• LogD (pH = 7.4): 4.5202913
• Log P: 4.5203085
• 摩尔折射率: 122.328 cm^3
• 极化性: 45.855232 Å^3
• 极化表面积: 76.14 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: 4
• 质子供体: 2
• Log P: 4.59
• LOG S: -6.57
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 6