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

• ChemBase编号: 751868
• 分子式: C21H24N4O
• 平均质量: 348.44146
• 单一同位素质量: 348.19501141
• SMILES: c1(nc(nc2c1CCNC2)C)NC(c1cc2c(cc(cc2)OC)cc1)C
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)C(Nc1nc(C)nc2c1CCNC2)C
• InChI: InChI=1S/C21H24N4O/c1-13(15-4-5-17-11-18(26-3)7-6-16(17)10-15)23-21-19-8-9-22-12-20(19)24-14(2)25-21/h4-7,10-11,13,22H,8-9,12H2,1-3H3,(H,23,24,25)
• InChIKey: BNIACFQGKAJFFY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.638268
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0546935
• LogD (pH = 7.4): 2.7918355
• Log P: 3.3938546
• 摩尔折射率: 105.8342 cm^3
• 极化性: 41.01041 Å^3
• 极化表面积: 59.07 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: 2
• Log P: 3.04
• LOG S: -3.33
• 极化表面积: 59.07 Å^2
• 可自由旋转的化学键: 4