N2-[(2,3-dimethyl-1H-indol-5-yl)methyl]-N4-methyl-5H,6H,7H-cyclopenta[d]pyrimidine-2,4-diamine

• ChemBase编号: 710489
• 分子式: C19H23N5
• 平均质量: 321.41942
• 单一同位素质量: 321.19534576
• SMILES: n1c(c2c(nc1NCc1cc3c(c([nH]c3cc1)C)C)CCC2)NC
• Canonical SMILES: CNc1nc(NCc2ccc3c(c2)c(C)c([nH]3)C)nc2c1CCC2
• InChI: InChI=1S/C19H23N5/c1-11-12(2)22-17-8-7-13(9-15(11)17)10-21-19-23-16-6-4-5-14(16)18(20-3)24-19/h7-9,22H,4-6,10H2,1-3H3,(H2,20,21,23,24)
• InChIKey: GISSDWOWALNUBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2-[(2,3-dimethyl-1H-indol-5-yl)methyl]-N4-methyl-5H,6H,7H-cyclopenta[d]pyrimidine-2,4-diamine
• IUPAC传统名: N2-[(2,3-dimethyl-1H-indol-5-yl)methyl]-N4-methyl-5H,6H,7H-cyclopenta[d]pyrimidine-2,4-diamine
• 别名: N~2~-[(2,3-dimethyl-1H-indol-5-yl)methyl]-N~4~-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 15.480069
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.0459175
• LogD (pH = 7.4): 3.3732002
• Log P: 3.6863546
• 摩尔折射率: 101.7168 cm^3
• 极化性: 37.47647 Å^3
• 极化表面积: 65.63 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: 2
• 质子供体: 3
• Log P: 3.34
• LOG S: -4.4
• 极化表面积: 65.63 Å^2
• 可自由旋转的化学键: 4