6-[(2,6-difluorophenyl)methyl]-N-methyl-4-(pyrrolidine-1-carbonyl)-5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-2-amine

• ChemBase编号: 376815
• 分子式: C20H23F2N5O
• 平均质量: 387.4263264
• 单一同位素质量: 387.18706682
• SMILES: c1(c2c(nc(n1)NC)CCN(C2)Cc1c(F)cccc1F)C(=O)N1CCCC1
• Canonical SMILES: CNc1nc2CCN(Cc2c(n1)C(=O)N1CCCC1)Cc1c(F)cccc1F
• InChI: InChI=1S/C20H23F2N5O/c1-23-20-24-17-7-10-26(11-13-15(21)5-4-6-16(13)22)12-14(17)18(25-20)19(28)27-8-2-3-9-27/h4-6H,2-3,7-12H2,1H3,(H,23,24,25)
• InChIKey: JZNXITJBBZHIFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(2,6-difluorophenyl)methyl]-N-methyl-4-(pyrrolidine-1-carbonyl)-5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-2-amine
• IUPAC传统名: 6-[(2,6-difluorophenyl)methyl]-N-methyl-4-(pyrrolidine-1-carbonyl)-5H,7H,8H-pyrido[4,3-d]pyrimidin-2-amine
• 别名: 6-(2,6-difluorobenzyl)-N-methyl-4-(1-pyrrolidinylcarbonyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.061829
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0455995
• LogD (pH = 7.4): 2.307321
• Log P: 2.3119254
• 摩尔折射率: 105.2228 cm^3
• 极化性: 38.071747 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: 4
• 质子供体: 1
• Log P: 0.29
• LOG S: -3.58
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 4