N4-[2-(4-fluorophenyl)ethyl]-N2,N2-dimethyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine

• ChemBase编号: 699649
• 分子式: C17H22FN5
• 平均质量: 315.3884832
• 单一同位素质量: 315.18592395
• SMILES: n1c(nc2c(c1NCCc1ccc(F)cc1)CCNC2)N(C)C
• Canonical SMILES: Fc1ccc(cc1)CCNc1nc(nc2c1CCNC2)N(C)C
• InChI: InChI=1S/C17H22FN5/c1-23(2)17-21-15-11-19-9-8-14(15)16(22-17)20-10-7-12-3-5-13(18)6-4-12/h3-6,19H,7-11H2,1-2H3,(H,20,21,22)
• InChIKey: GUFYNDKNZRBXES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-[2-(4-fluorophenyl)ethyl]-N2,N2-dimethyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine
• IUPAC传统名: N4-[2-(4-fluorophenyl)ethyl]-N2,N2-dimethyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine
• 别名: N~4~-[2-(4-fluorophenyl)ethyl]-N~2~,N~2~-dimethyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-diamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.40678504
• LogD (pH = 7.4): 2.131783
• Log P: 2.7393465
• 摩尔折射率: 93.2236 cm^3
• 极化性: 33.594944 Å^3
• 极化表面积: 53.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.28
• LOG S: -3.29
• 极化表面积: 53.08 Å^2
• 可自由旋转的化学键: 5