N4-{[1-(4-fluorophenyl)cyclopentyl]methyl}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine

• ChemBase编号: 723288
• 分子式: C19H24FN5
• 平均质量: 341.4257632
• 单一同位素质量: 341.20157401
• SMILES: n1c(c2c(nc1N)CNCC2)NCC1(c2ccc(cc2)F)CCCC1
• Canonical SMILES: Fc1ccc(cc1)C1(CCCC1)CNc1nc(N)nc2c1CCNC2
• InChI: InChI=1S/C19H24FN5/c20-14-5-3-13(4-6-14)19(8-1-2-9-19)12-23-17-15-7-10-22-11-16(15)24-18(21)25-17/h3-6,22H,1-2,7-12H2,(H3,21,23,24,25)
• InChIKey: SGVGLPNOWLUSGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-{[1-(4-fluorophenyl)cyclopentyl]methyl}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine
• IUPAC传统名: N4-{[1-(4-fluorophenyl)cyclopentyl]methyl}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine
• 别名: N~4~-{[1-(4-fluorophenyl)cyclopentyl]methyl}-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.343729
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.62522304
• LogD (pH = 7.4): 2.353454
• Log P: 2.9707618
• 摩尔折射率: 99.7649 cm^3
• 极化性: 36.546696 Å^3
• 极化表面积: 75.86 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: 3
• 质子供体: 3
• Log P: 3.42
• LOG S: -3.6
• 极化表面积: 75.86 Å^2
• 可自由旋转的化学键: 4