N,N-dimethyl-3-[({2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}amino)methyl]pyridin-2-amine

• ChemBase编号: 426961
• 分子式: C21H23N5
• 平均质量: 345.44082
• 单一同位素质量: 345.19534576
• SMILES: n1c(c2c(nc1c1ccccc1)CCC2)NCc1c(nccc1)N(C)C
• Canonical SMILES: CN(c1ncccc1CNc1nc(nc2c1CCC2)c1ccccc1)C
• InChI: InChI=1S/C21H23N5/c1-26(2)21-16(10-7-13-22-21)14-23-20-17-11-6-12-18(17)24-19(25-20)15-8-4-3-5-9-15/h3-5,7-10,13H,6,11-12,14H2,1-2H3,(H,23,24,25)
• InChIKey: NQNUJOLDGJAFFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-3-[({2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}amino)methyl]pyridin-2-amine
• IUPAC传统名: N,N-dimethyl-3-[({2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}amino)methyl]pyridin-2-amine
• 别名: N-{[2-(dimethylamino)pyridin-3-yl]methyl}-2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.312107
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.5708241
• LogD (pH = 7.4): 4.7425323
• Log P: 4.7809734
• 摩尔折射率: 118.2959 cm^3
• 极化性: 39.96587 Å^3
• 极化表面积: 53.94 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: 1
• Log P: 3.54
• LOG S: -4.74
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 5