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

• ChemBase编号: 585183
• 分子式: C19H23F2N5O2
• 平均质量: 391.4150264
• 单一同位素质量: 391.18198144
• SMILES: n1c(nc2c(c1NCc1c(c(ccc1F)OC)F)CCN(C2)C(=O)C)N(C)C
• Canonical SMILES: COc1ccc(c(c1F)CNc1nc(nc2c1CCN(C2)C(=O)C)N(C)C)F
• InChI: InChI=1S/C19H23F2N5O2/c1-11(27)26-8-7-12-15(10-26)23-19(25(2)3)24-18(12)22-9-13-14(20)5-6-16(28-4)17(13)21/h5-6H,7-10H2,1-4H3,(H,22,23,24)
• InChIKey: HLYYAEJLRLMBMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[(2,6-difluoro-3-methoxyphenyl)methyl]amino}-2-(dimethylamino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl)ethan-1-one
• IUPAC传统名: 1-(4-{[(2,6-difluoro-3-methoxyphenyl)methyl]amino}-2-(dimethylamino)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl)ethanone
• 别名: 7-acetyl-N~4~-(2,6-difluoro-3-methoxybenzyl)-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: 18.228302
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.4833875
• LogD (pH = 7.4): 2.0309665
• Log P: 2.045658
• 摩尔折射率: 104.7141 cm^3
• 极化性: 37.58111 Å^3
• 极化表面积: 70.59 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: 4
• 质子供体: 1
• Log P: 2.96
• LOG S: -4.58
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 5