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

• ChemBase编号: 707203
• 分子式: C19H23N5O2S2
• 平均质量: 417.54822
• 单一同位素质量: 417.129317
• SMILES: c1(c(c2c(s1)ncnc2NCC1OCCC1)C)C(=O)N(Cc1nc(cs1)C)C
• Canonical SMILES: Cc1csc(n1)CN(C(=O)c1sc2c(c1C)c(NCC1CCCO1)ncn2)C
• InChI: InChI=1S/C19H23N5O2S2/c1-11-9-27-14(23-11)8-24(3)19(25)16-12(2)15-17(21-10-22-18(15)28-16)20-7-13-5-4-6-26-13/h9-10,13H,4-8H2,1-3H3,(H,20,21,22)
• InChIKey: KBMNLBQWAJCHNW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.51893
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.3090878
• LogD (pH = 7.4): 2.3106823
• Log P: 2.3107028
• 摩尔折射率: 112.2136 cm^3
• 极化性: 41.854797 Å^3
• 极化表面积: 80.24 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: 5
• 质子供体: 1
• Log P: 2.45
• LOG S: -5.03
• 极化表面积: 80.24 Å^2
• 可自由旋转的化学键: 6