N-benzyl-N,5-dimethyl-4-[(pyridin-2-ylmethyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 735128
• 分子式: C22H21N5OS
• 平均质量: 403.50004
• 单一同位素质量: 403.14668132
• SMILES: c1(c(c2c(s1)ncnc2NCc1ncccc1)C)C(=O)N(Cc1ccccc1)C
• Canonical SMILES: CN(C(=O)c1sc2c(c1C)c(ncn2)NCc1ccccn1)Cc1ccccc1
• InChI: InChI=1S/C22H21N5OS/c1-15-18-20(24-12-17-10-6-7-11-23-17)25-14-26-21(18)29-19(15)22(28)27(2)13-16-8-4-3-5-9-16/h3-11,14H,12-13H2,1-2H3,(H,24,25,26)
• InChIKey: GAKHRKSYWMYNLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-N,5-dimethyl-4-[(pyridin-2-ylmethyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: N-benzyl-N,5-dimethyl-4-[(pyridin-2-ylmethyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: N-benzyl-N,5-dimethyl-4-[(2-pyridinylmethyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 16.491653
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.6128275
• LogD (pH = 7.4): 3.6170034
• Log P: 3.6170568
• 摩尔折射率: 116.7655 cm^3
• 极化性: 43.610294 Å^3
• 极化表面积: 71.01 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: 1
• Log P: 3.1
• LOG S: -5.37
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 6