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

• ChemBase编号: 485155
• 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)NCc1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)CNC(=O)c1sc2c(c1C)c(ncn2)NCc1ccccn1
• InChI: InChI=1S/C22H21N5OS/c1-14-6-5-7-16(10-14)11-25-21(28)19-15(2)18-20(26-13-27-22(18)29-19)24-12-17-8-3-4-9-23-17/h3-10,13H,11-12H2,1-2H3,(H,25,28)(H,24,26,27)
• InChIKey: NNWIUJZZDWABKW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.597074
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.902554
• LogD (pH = 7.4): 3.9067485
• Log P: 3.9068022
• 摩尔折射率: 116.91 cm^3
• 极化性: 43.533115 Å^3
• 极化表面积: 79.8 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: 3.69
• LOG S: -6.43
• 极化表面积: 79.8 Å^2
• 可自由旋转的化学键: 6