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

• ChemBase编号: 668437
• 分子式: C18H20ClFN6O
• 平均质量: 390.8424032
• 单一同位素质量: 390.13711519
• SMILES: c12c(C(=O)N3CCCC3)nc(nc1CCN(c1ncc(cc1F)Cl)C2)NC
• Canonical SMILES: CNc1nc2CCN(Cc2c(n1)C(=O)N1CCCC1)c1ncc(cc1F)Cl
• InChI: InChI=1S/C18H20ClFN6O/c1-21-18-23-14-4-7-26(16-13(20)8-11(19)9-22-16)10-12(14)15(24-18)17(27)25-5-2-3-6-25/h8-9H,2-7,10H2,1H3,(H,21,23,24)
• InChIKey: YGDUUZIXZJRKNI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.060709
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.3163874
• LogD (pH = 7.4): 2.3166964
• Log P: 2.3167005
• 摩尔折射率: 103.8537 cm^3
• 极化性: 37.22342 Å^3
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.36
• LOG S: -2.36
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 3