2-methyl-N-[2-(2,4,6-trimethylphenoxy)ethyl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase编号: 744565
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: c1(nc(nc2c1CCNC2)C)NCCOc1c(cc(cc1C)C)C
• Canonical SMILES: Cc1cc(C)c(c(c1)C)OCCNc1nc(C)nc2c1CCNC2
• InChI: InChI=1S/C19H26N4O/c1-12-9-13(2)18(14(3)10-12)24-8-7-21-19-16-5-6-20-11-17(16)22-15(4)23-19/h9-10,20H,5-8,11H2,1-4H3,(H,21,22,23)
• InChIKey: IWQDYAWKGLTGEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-[2-(2,4,6-trimethylphenoxy)ethyl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 2-methyl-N-[2-(2,4,6-trimethylphenoxy)ethyl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: N-[2-(mesityloxy)ethyl]-2-methyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.513712
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.21003
• LogD (pH = 7.4): 2.947504
• Log P: 3.5507975
• 摩尔折射率: 99.5652 cm^3
• 极化性: 36.93058 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: 3.11
• LOG S: -3.23
• 极化表面积: 59.07 Å^2
• 可自由旋转的化学键: 5