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

• ChemBase编号: 419768
• 分子式: C18H25N5O2S
• 平均质量: 375.4884
• 单一同位素质量: 375.17289607
• SMILES: n1c(nc2c(c1NCC(c1sccc1)OC)CCN(C2)C(=O)C)N(C)C
• Canonical SMILES: COC(c1cccs1)CNc1nc(nc2c1CCN(C2)C(=O)C)N(C)C
• InChI: InChI=1S/C18H25N5O2S/c1-12(24)23-8-7-13-14(11-23)20-18(22(2)3)21-17(13)19-10-15(25-4)16-6-5-9-26-16/h5-6,9,15H,7-8,10-11H2,1-4H3,(H,19,20,21)
• InChIKey: MSQILXCKXCRFHI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.28443
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2711598
• LogD (pH = 7.4): 1.8284205
• Log P: 1.8435986
• 摩尔折射率: 105.4217 cm^3
• 极化性: 38.680992 Å^3
• 极化表面积: 70.59 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: 4
• 质子供体: 1
• Log P: 2.64
• LOG S: -4.19
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 6