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

• ChemBase编号: 629835
• 分子式: C18H21N5O2S
• 平均质量: 371.45664
• 单一同位素质量: 371.14159594
• SMILES: c1(c(c2c(s1)ncnc2NCc1ncccc1)C)C(=O)NCCCOC
• Canonical SMILES: COCCCNC(=O)c1sc2c(c1C)c(ncn2)NCc1ccccn1
• InChI: InChI=1S/C18H21N5O2S/c1-12-14-16(21-10-13-6-3-4-7-19-13)22-11-23-18(14)26-15(12)17(24)20-8-5-9-25-2/h3-4,6-7,11H,5,8-10H2,1-2H3,(H,20,24)(H,21,22,23)
• InChIKey: RLRHAWUDFJUVLP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.622441
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.6776403
• LogD (pH = 7.4): 1.6818383
• Log P: 1.6818919
• 摩尔折射率: 103.1651 cm^3
• 极化性: 38.420837 Å^3
• 极化表面积: 89.03 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.6
• LOG S: -4.79
• 极化表面积: 89.03 Å^2
• 可自由旋转的化学键: 7