N-[1-(4-methoxyphenyl)propyl]-2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase编号: 327535
• 分子式: C22H25N5O
• 平均质量: 375.4668
• 单一同位素质量: 375.20591045
• SMILES: c1(nc(nc2c1CCNC2)c1ccncc1)NC(c1ccc(cc1)OC)CC
• Canonical SMILES: CCC(c1ccc(cc1)OC)Nc1nc(nc2c1CCNC2)c1ccncc1
• InChI: InChI=1S/C22H25N5O/c1-3-19(15-4-6-17(28-2)7-5-15)25-22-18-10-13-24-14-20(18)26-21(27-22)16-8-11-23-12-9-16/h4-9,11-12,19,24H,3,10,13-14H2,1-2H3,(H,25,26,27)
• InChIKey: MWMGGGOGIYQISJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.182537
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.94074476
• LogD (pH = 7.4): 2.698748
• Log P: 3.4957662
• 摩尔折射率: 122.5378 cm^3
• 极化性: 42.941265 Å^3
• 极化表面积: 71.96 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: 5
• 质子供体: 2
• Log P: 1.95
• LOG S: -2.6
• 极化表面积: 71.96 Å^2
• 可自由旋转的化学键: 6