N-{1-[4-(dimethylamino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-methyl-1-oxopropan-2-yl}thiophene-2-carboxamide

• ChemBase编号: 461630
• 分子式: C18H23N5O2S
• 平均质量: 373.47252
• 单一同位素质量: 373.157246
• SMILES: c12c(ncnc1CN(C(=O)C(NC(=O)c1sccc1)(C)C)CC2)N(C)C
• Canonical SMILES: O=C(C(NC(=O)c1cccs1)(C)C)N1CCc2c(C1)ncnc2N(C)C
• InChI: InChI=1S/C18H23N5O2S/c1-18(2,21-16(24)14-6-5-9-26-14)17(25)23-8-7-12-13(10-23)19-11-20-15(12)22(3)4/h5-6,9,11H,7-8,10H2,1-4H3,(H,21,24)
• InChIKey: RFRLHZYWXCMIJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[4-(dimethylamino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-methyl-1-oxopropan-2-yl}thiophene-2-carboxamide
• IUPAC传统名: N-{1-[4-(dimethylamino)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-methyl-1-oxopropan-2-yl}thiophene-2-carboxamide
• 别名: N-{2-[4-(dimethylamino)-5,8-dihydropyrido[3,4-d]pyrimidin-7(6H)-yl]-1,1-dimethyl-2-oxoethyl}thiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.324637
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.684335
• LogD (pH = 7.4): 1.704922
• Log P: 1.705191
• 摩尔折射率: 102.6368 cm^3
• 极化性: 37.87386 Å^3
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.35
• LOG S: -3.08
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 4