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

• ChemBase编号: 416118
• 分子式: C21H24N4O
• 平均质量: 348.44146
• 单一同位素质量: 348.19501141
• SMILES: c1(nc(nc2c1CCNC2)C)NCCC(c1occc1)c1ccccc1
• Canonical SMILES: Cc1nc(NCCC(c2ccco2)c2ccccc2)c2c(n1)CNCC2
• InChI: InChI=1S/C21H24N4O/c1-15-24-19-14-22-11-9-18(19)21(25-15)23-12-10-17(20-8-5-13-26-20)16-6-3-2-4-7-16/h2-8,13,17,22H,9-12,14H2,1H3,(H,23,24,25)
• InChIKey: VAPCKTGPHUORQX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9791761
• LogD (pH = 7.4): 2.7170024
• Log P: 3.3208177
• 摩尔折射率: 104.9695 cm^3
• 极化性: 39.180714 Å^3
• 极化表面积: 62.98 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.19
• LOG S: -3.46
• 极化表面积: 62.98 Å^2
• 可自由旋转的化学键: 6