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

• ChemBase编号: 546923
• 分子式: C20H21ClN4O2S
• 平均质量: 416.92434
• 单一同位素质量: 416.10737461
• SMILES: c1(c(c2c(s1)ncnc2NCC1OCCC1)C)C(=O)NCc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)CNC(=O)c1sc2c(c1C)c(NCC1CCCO1)ncn2
• InChI: InChI=1S/C20H21ClN4O2S/c1-12-16-18(22-10-15-6-3-7-27-15)24-11-25-20(16)28-17(12)19(26)23-9-13-4-2-5-14(21)8-13/h2,4-5,8,11,15H,3,6-7,9-10H2,1H3,(H,23,26)(H,22,24,25)
• InChIKey: HSIBVILSYAANQC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.579787
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.826253
• LogD (pH = 7.4): 3.8277233
• Log P: 3.8277419
• 摩尔折射率: 112.9948 cm^3
• 极化性: 42.309166 Å^3
• 极化表面积: 76.14 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: 4.42
• LOG S: -6.41
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 6