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

• ChemBase编号: 743632
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: c1(nc(nc2c1CCNC2)c1ccncc1)NC(CCc1occc1)C
• Canonical SMILES: CC(Nc1nc(nc2c1CCNC2)c1ccncc1)CCc1ccco1
• InChI: InChI=1S/C20H23N5O/c1-14(4-5-16-3-2-12-26-16)23-20-17-8-11-22-13-18(17)24-19(25-20)15-6-9-21-10-7-15/h2-3,6-7,9-10,12,14,22H,4-5,8,11,13H2,1H3,(H,23,24,25)
• InChIKey: AVUZXALRPUEYOO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.733421
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.24666867
• LogD (pH = 7.4): 2.004713
• Log P: 2.8028364
• 摩尔折射率: 113.4515 cm^3
• 极化性: 39.043854 Å^3
• 极化表面积: 75.87 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: 1.69
• LOG S: -2.18
• 极化表面积: 75.87 Å^2
• 可自由旋转的化学键: 6