N4-[3-(4-fluorophenyl)-3-(furan-2-yl)propyl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine

• ChemBase编号: 379181
• 分子式: C20H22FN5O
• 平均质量: 367.4199832
• 单一同位素质量: 367.18083857
• SMILES: n1c(c2c(nc1N)CNCC2)NCCC(c1occc1)c1ccc(cc1)F
• Canonical SMILES: Nc1nc(NCCC(c2ccco2)c2ccc(cc2)F)c2c(n1)CNCC2
• InChI: InChI=1S/C20H22FN5O/c21-14-5-3-13(4-6-14)15(18-2-1-11-27-18)8-10-24-19-16-7-9-23-12-17(16)25-20(22)26-19/h1-6,11,15,23H,7-10,12H2,(H3,22,24,25,26)
• InChIKey: QGSUZXDALUJCHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-[3-(4-fluorophenyl)-3-(furan-2-yl)propyl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine
• IUPAC传统名: N4-[3-(4-fluorophenyl)-3-(furan-2-yl)propyl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine
• 别名: N~4~-[3-(4-fluorophenyl)-3-(2-furyl)propyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.344826
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.30413228
• LogD (pH = 7.4): 2.0324612
• Log P: 2.6500614
• 摩尔折射率: 105.2079 cm^3
• 极化性: 38.22287 Å^3
• 极化表面积: 89.0 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: 4
• Log P: 1.61
• LOG S: -2.24
• 极化表面积: 87.61 Å^2
• 可自由旋转的化学键: 6