N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-5-methyl-4-[(oxolan-2-ylmethyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 536082
• 分子式: C24H25N5O2S2
• 平均质量: 479.6176
• 单一同位素质量: 479.14496707
• SMILES: c1(c(c2c(s1)ncnc2NCC1OCCC1)C)C(=O)NCc1nc(sc1)Cc1ccccc1
• Canonical SMILES: O=C(c1sc2c(c1C)c(NCC1CCCO1)ncn2)NCc1csc(n1)Cc1ccccc1
• InChI: InChI=1S/C24H25N5O2S2/c1-15-20-22(25-12-18-8-5-9-31-18)27-14-28-24(20)33-21(15)23(30)26-11-17-13-32-19(29-17)10-16-6-3-2-4-7-16/h2-4,6-7,13-14,18H,5,8-12H2,1H3,(H,26,30)(H,25,27,28)
• InChIKey: LASCOWVAMHVDME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-5-methyl-4-[(oxolan-2-ylmethyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-5-methyl-4-[(oxolan-2-ylmethyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-5-methyl-4-[(tetrahydro-2-furanylmethyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.41222
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.9194767
• LogD (pH = 7.4): 3.9213426
• Log P: 3.9213665
• 摩尔折射率: 132.0388 cm^3
• 极化性: 49.563675 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: 4.11
• LOG S: -6.86
• 极化表面积: 89.03 Å^2
• 可自由旋转的化学键: 8