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

• ChemBase编号: 753846
• 分子式: C22H21N5O2S
• 平均质量: 419.49944
• 单一同位素质量: 419.14159594
• SMILES: c1(c(c2c(s1)ncnc2NCc1ncccc1)C)C(=O)NCc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CNC(=O)c1sc2c(c1C)c(ncn2)NCc1ccccn1
• InChI: InChI=1S/C22H21N5O2S/c1-14-18-20(24-12-16-7-3-4-9-23-16)26-13-27-22(18)30-19(14)21(28)25-11-15-6-5-8-17(10-15)29-2/h3-10,13H,11-12H2,1-2H3,(H,25,28)(H,24,26,27)
• InChIKey: DABUVVGUJUUFJX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.575793
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.2314613
• LogD (pH = 7.4): 3.2356558
• Log P: 3.2357097
• 摩尔折射率: 118.332 cm^3
• 极化性: 44.293163 Å^3
• 极化表面积: 89.03 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: 3.11
• LOG S: -5.78
• 极化表面积: 89.03 Å^2
• 可自由旋转的化学键: 6