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

• ChemBase编号: 702089
• 分子式: C23H28N4O2S
• 平均质量: 424.55902
• 单一同位素质量: 424.19329716
• SMILES: c1(c(c2c(s1)ncnc2NC1c2c(CCC1)cccc2)C)C(=O)N(C(C)C)CCO
• Canonical SMILES: OCCN(C(=O)c1sc2c(c1C)c(ncn2)NC1CCCc2c1cccc2)C(C)C
• InChI: InChI=1S/C23H28N4O2S/c1-14(2)27(11-12-28)23(29)20-15(3)19-21(24-13-25-22(19)30-20)26-18-10-6-8-16-7-4-5-9-17(16)18/h4-5,7,9,13-14,18,28H,6,8,10-12H2,1-3H3,(H,24,25,26)
• InChIKey: AANSGXYPVWQPNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-5-methyl-N-(propan-2-yl)-4-[(1,2,3,4-tetrahydronaphthalen-1-yl)amino]thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: N-(2-hydroxyethyl)-N-isopropyl-5-methyl-4-(1,2,3,4-tetrahydronaphthalen-1-ylamino)thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: N-(2-hydroxyethyl)-N-isopropyl-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: 15.544309
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.0995235
• LogD (pH = 7.4): 4.1008415
• Log P: 4.100858
• 摩尔折射率: 122.4735 cm^3
• 极化性: 45.783234 Å^3
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.92
• LOG S: -4.88
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 5