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

• ChemBase编号: 559086
• 分子式: C18H21F2N5O
• 平均质量: 361.3890464
• 单一同位素质量: 361.17141676
• SMILES: n1c(nc2c(c1NCc1c(F)cccc1F)CCN(C2)C(=O)C)N(C)C
• Canonical SMILES: CC(=O)N1CCc2c(C1)nc(nc2NCc1c(F)cccc1F)N(C)C
• InChI: InChI=1S/C18H21F2N5O/c1-11(26)25-8-7-12-16(10-25)22-18(24(2)3)23-17(12)21-9-13-14(19)5-4-6-15(13)20/h4-6H,7-10H2,1-3H3,(H,21,22,23)
• InChIKey: FKFGMPANOYDUSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[(2,6-difluorophenyl)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-difluorophenyl)methyl]amino}-2-(dimethylamino)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl)ethanone
• 别名: 7-acetyl-N~4~-(2,6-difluorobenzyl)-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: 18.23473
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6410476
• LogD (pH = 7.4): 2.1886373
• Log P: 2.2033296
• 摩尔折射率: 98.2509 cm^3
• 极化性: 35.028847 Å^3
• 极化表面积: 61.36 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: 1
• Log P: 3.02
• LOG S: -4.41
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 4