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

• ChemBase编号: 703889
• 分子式: C20H23FN6O
• 平均质量: 382.4346232
• 单一同位素质量: 382.19173761
• SMILES: n1c(nc2c(c1NCc1[nH]c3c(c1)cc(cc3)F)CCN(C2)C(=O)C)N(C)C
• Canonical SMILES: Fc1ccc2c(c1)cc([nH]2)CNc1nc(nc2c1CCN(C2)C(=O)C)N(C)C
• InChI: InChI=1S/C20H23FN6O/c1-12(28)27-7-6-16-18(11-27)24-20(26(2)3)25-19(16)22-10-15-9-13-8-14(21)4-5-17(13)23-15/h4-5,8-9,23H,6-7,10-11H2,1-3H3,(H,22,24,25)
• InChIKey: VARNSLJNDYLUNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(dimethylamino)-4-{[(5-fluoro-1H-indol-2-yl)methyl]amino}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethan-1-one
• IUPAC传统名: 1-[2-(dimethylamino)-4-{[(5-fluoro-1H-indol-2-yl)methyl]amino}-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
• 别名: 7-acetyl-N~4~-[(5-fluoro-1H-indol-2-yl)methyl]-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: 15.725292
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5238438
• LogD (pH = 7.4): 2.0650144
• Log P: 2.0793908
• 摩尔折射率: 108.9985 cm^3
• 极化性: 40.47109 Å^3
• 极化表面积: 77.15 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: 3
• 质子供体: 2
• Log P: 1.65
• LOG S: -3.4
• 极化表面积: 77.15 Å^2
• 可自由旋转的化学键: 4