1-[2-(dimethylamino)-4-{[1-(thiophen-2-yl)propan-2-yl]amino}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethan-1-one

• ChemBase编号: 435149
• 分子式: C18H25N5OS
• 平均质量: 359.489
• 单一同位素质量: 359.17798145
• SMILES: n1c(c2c(nc1N(C)C)CN(C(=O)C)CC2)NC(Cc1sccc1)C
• Canonical SMILES: CC(Nc1nc(nc2c1CCN(C2)C(=O)C)N(C)C)Cc1cccs1
• InChI: InChI=1S/C18H25N5OS/c1-12(10-14-6-5-9-25-14)19-17-15-7-8-23(13(2)24)11-16(15)20-18(21-17)22(3)4/h5-6,9,12H,7-8,10-11H2,1-4H3,(H,19,20,21)
• InChIKey: YMDOSNBIWOAVEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(dimethylamino)-4-{[1-(thiophen-2-yl)propan-2-yl]amino}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethan-1-one
• IUPAC传统名: 1-[2-(dimethylamino)-4-{[1-(thiophen-2-yl)propan-2-yl]amino}-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
• 别名: 7-acetyl-N~2~,N~2~-dimethyl-N~4~-[1-methyl-2-(2-thienyl)ethyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 19.450827
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.964538
• LogD (pH = 7.4): 2.5209105
• Log P: 2.5360432
• 摩尔折射率: 103.9922 cm^3
• 极化性: 37.88608 Å^3
• 极化表面积: 61.36 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: 3
• 质子供体: 1
• Log P: 3.46
• LOG S: -4.78
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 5