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

• ChemBase编号: 659768
• 分子式: C17H23N5OS
• 平均质量: 345.46242
• 单一同位素质量: 345.16233138
• SMILES: n1c(nc2c(c1NCCc1sccc1)CCN(C2)C(=O)C)N(C)C
• Canonical SMILES: CC(=O)N1CCc2c(C1)nc(nc2NCCc1cccs1)N(C)C
• InChI: InChI=1S/C17H23N5OS/c1-12(23)22-9-7-14-15(11-22)19-17(21(2)3)20-16(14)18-8-6-13-5-4-10-24-13/h4-5,10H,6-9,11H2,1-3H3,(H,18,19,20)
• InChIKey: HTDCBTJSEPPRMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(dimethylamino)-4-{[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-(thiophen-2-yl)ethyl]amino}-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
• 别名: 7-acetyl-N~2~,N~2~-dimethyl-N~4~-[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: 19.694595
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5303764
• LogD (pH = 7.4): 2.1034675
• Log P: 2.1194682
• 摩尔折射率: 99.5734 cm^3
• 极化性: 36.050114 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: 3.12
• LOG S: -4.38
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 5