N-[(4-fluoro-3-methylphenyl)methyl]-7-(pyridine-3-carbonyl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase编号: 732918
• 分子式: C21H20FN5O
• 平均质量: 377.4148032
• 单一同位素质量: 377.16518851
• SMILES: N1(C(=O)c2cnccc2)Cc2c(c(ncn2)NCc2cc(c(cc2)F)C)CC1
• Canonical SMILES: O=C(N1CCc2c(C1)ncnc2NCc1ccc(c(c1)C)F)c1cccnc1
• InChI: InChI=1S/C21H20FN5O/c1-14-9-15(4-5-18(14)22)10-24-20-17-6-8-27(12-19(17)25-13-26-20)21(28)16-3-2-7-23-11-16/h2-5,7,9,11,13H,6,8,10,12H2,1H3,(H,24,25,26)
• InChIKey: BDMIMUDTZPATIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-fluoro-3-methylphenyl)methyl]-7-(pyridine-3-carbonyl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[(4-fluoro-3-methylphenyl)methyl]-7-(pyridine-3-carbonyl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: N-(4-fluoro-3-methylbenzyl)-7-(pyridin-3-ylcarbonyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 18.179144
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3968918
• LogD (pH = 7.4): 2.4233756
• Log P: 2.423721
• 摩尔折射率: 107.2147 cm^3
• 极化性: 38.867596 Å^3
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 4

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.53
• LOG S: -3.26
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 4