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

• ChemBase编号: 448575
• 分子式: C20H24FN5O
• 平均质量: 369.4358632
• 单一同位素质量: 369.19648863
• SMILES: c1(c2c(nc(n1)NC)CCN(C2)Cc1ccc(F)cc1)C(=O)N1CCCC1
• Canonical SMILES: CNc1nc2CCN(Cc2c(n1)C(=O)N1CCCC1)Cc1ccc(cc1)F
• InChI: InChI=1S/C20H24FN5O/c1-22-20-23-17-8-11-25(12-14-4-6-15(21)7-5-14)13-16(17)18(24-20)19(27)26-9-2-3-10-26/h4-7H,2-3,8-13H2,1H3,(H,22,23,24)
• InChIKey: GRXPKMCMKXNQOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(4-fluorophenyl)methyl]-N-methyl-4-(pyrrolidine-1-carbonyl)-5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-2-amine
• IUPAC传统名: 6-[(4-fluorophenyl)methyl]-N-methyl-4-(pyrrolidine-1-carbonyl)-5H,7H,8H-pyrido[4,3-d]pyrimidin-2-amine
• 别名: 6-(4-fluorobenzyl)-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): 1.3101033
• LogD (pH = 7.4): 2.1363714
• Log P: 2.1692235
• 摩尔折射率: 105.0064 cm^3
• 极化性: 38.34865 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: 0.21
• LOG S: -3.38
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 4