N,5-dimethyl-4-{[(6-methylpyridin-2-yl)methyl]amino}-N-(propan-2-yl)thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 776152
• 分子式: C19H23N5OS
• 平均质量: 369.48382
• 单一同位素质量: 369.16233138
• SMILES: c1(c(c2c(s1)ncnc2NCc1nc(ccc1)C)C)C(=O)N(C(C)C)C
• Canonical SMILES: CC(N(C(=O)c1sc2c(c1C)c(ncn2)NCc1cccc(n1)C)C)C
• InChI: InChI=1S/C19H23N5OS/c1-11(2)24(5)19(25)16-13(4)15-17(21-10-22-18(15)26-16)20-9-14-8-6-7-12(3)23-14/h6-8,10-11H,9H2,1-5H3,(H,20,21,22)
• InChIKey: NGVVTMVUTQQTCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,5-dimethyl-4-{[(6-methylpyridin-2-yl)methyl]amino}-N-(propan-2-yl)thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: N-isopropyl-N,5-dimethyl-4-{[(6-methylpyridin-2-yl)methyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: N-isopropyl-N,5-dimethyl-4-{[(6-methyl-2-pyridinyl)methyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 16.491089
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.781277
• LogD (pH = 7.4): 2.7971315
• Log P: 2.7973368
• 摩尔折射率: 105.9118 cm^3
• 极化性: 39.472706 Å^3
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.25
• LOG S: -4.9
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 4