N-{1-[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]ethyl}-2-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase编号: 614551
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: n1(ncc(c1)C(Nc1nc(nc2c1CCNC2)C)C)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)C(Nc1nc(C)nc2c1CCNC2)C
• InChI: InChI=1S/C20H24N6O/c1-13(23-20-16-8-9-21-11-17(16)24-14(2)25-20)15-10-22-26(12-15)18-6-4-5-7-19(18)27-3/h4-7,10,12-13,21H,8-9,11H2,1-3H3,(H,23,24,25)
• InChIKey: RNVAFAVYTZCDKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]ethyl}-2-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-{1-[1-(2-methoxyphenyl)pyrazol-4-yl]ethyl}-2-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: N-{1-[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]ethyl}-2-methyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.449907
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.04830399
• LogD (pH = 7.4): 1.7852935
• Log P: 2.3872876
• 摩尔折射率: 107.7457 cm^3
• 极化性: 40.553226 Å^3
• 极化表面积: 76.89 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: 5
• 质子供体: 2
• Log P: 2.15
• LOG S: -2.69
• 极化表面积: 76.89 Å^2
• 可自由旋转的化学键: 5