N-{[5-chloro-2-(propan-2-yloxy)phenyl]methyl}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase编号: 598636
• 分子式: C17H21ClN4O
• 平均质量: 332.82784
• 单一同位素质量: 332.14038899
• SMILES: c12c(ncnc1CNCC2)NCc1c(OC(C)C)ccc(c1)Cl
• Canonical SMILES: CC(Oc1ccc(cc1CNc1ncnc2c1CCNC2)Cl)C
• InChI: InChI=1S/C17H21ClN4O/c1-11(2)23-16-4-3-13(18)7-12(16)8-20-17-14-5-6-19-9-15(14)21-10-22-17/h3-4,7,10-11,19H,5-6,8-9H2,1-2H3,(H,20,21,22)
• InChIKey: IIYGRCVJGLJQRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-chloro-2-(propan-2-yloxy)phenyl]methyl}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[(5-chloro-2-isopropoxyphenyl)methyl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: N-(5-chloro-2-isopropoxybenzyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.856686
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.45400378
• LogD (pH = 7.4): 2.17025
• Log P: 2.7409098
• 摩尔折射率: 94.313 cm^3
• 极化性: 35.410454 Å^3
• 极化表面积: 59.07 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.74
• LOG S: -2.96
• 极化表面积: 59.07 Å^2
• 可自由旋转的化学键: 5