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

• ChemBase编号: 550223
• 分子式: C18H26N4O3S
• 平均质量: 378.48904
• 单一同位素质量: 378.17256171
• SMILES: c1(c(c2c(s1)ncnc2NCC1OCCC1)C)C(=O)N(C(C)C)CCO
• Canonical SMILES: OCCN(C(=O)c1sc2c(c1C)c(NCC1CCCO1)ncn2)C(C)C
• InChI: InChI=1S/C18H26N4O3S/c1-11(2)22(6-7-23)18(24)15-12(3)14-16(20-10-21-17(14)26-15)19-9-13-5-4-8-25-13/h10-11,13,23H,4-9H2,1-3H3,(H,19,20,21)
• InChIKey: SLMMHRKJSFZVRY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.568151
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.804714
• LogD (pH = 7.4): 1.8061627
• Log P: 1.8061812
• 摩尔折射率: 103.9338 cm^3
• 极化性: 38.85089 Å^3
• 极化表面积: 87.58 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: 5
• 质子供体: 2
• Log P: 1.96
• LOG S: -3.71
• 极化表面积: 87.58 Å^2
• 可自由旋转的化学键: 6