N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-5-methyl-4-[(pyridin-2-ylmethyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 493657
• 分子式: C24H23N5O2S
• 平均质量: 445.53672
• 单一同位素质量: 445.157246
• SMILES: c1(c(c2c(s1)ncnc2NCc1ncccc1)C)C(=O)NCC1c2c(CCO1)cccc2
• Canonical SMILES: O=C(c1sc2c(c1C)c(ncn2)NCc1ccccn1)NCC1OCCc2c1cccc2
• InChI: InChI=1S/C24H23N5O2S/c1-15-20-22(26-12-17-7-4-5-10-25-17)28-14-29-24(20)32-21(15)23(30)27-13-19-18-8-3-2-6-16(18)9-11-31-19/h2-8,10,14,19H,9,11-13H2,1H3,(H,27,30)(H,26,28,29)
• InChIKey: XDCGUQSQRNFYOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-5-methyl-4-[(pyridin-2-ylmethyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-5-methyl-4-[(pyridin-2-ylmethyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-5-methyl-4-[(2-pyridinylmethyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.583207
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.4418108
• LogD (pH = 7.4): 3.4460073
• Log P: 3.446061
• 摩尔折射率: 125.8921 cm^3
• 极化性: 47.18247 Å^3
• 极化表面积: 89.03 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: 5
• 质子供体: 2
• Log P: 2.95
• LOG S: -6.46
• 极化表面积: 89.03 Å^2
• 可自由旋转的化学键: 6