N4-{5H,6H,7H-cyclopenta[b]pyridin-3-ylmethyl}-6-ethyl-N2,N2-dimethylpyrimidine-2,4-diamine

• ChemBase编号: 477696
• 分子式: C17H23N5
• 平均质量: 297.39802
• 单一同位素质量: 297.19534576
• SMILES: c1(nc(cc(n1)CC)NCc1cc2c(nc1)CCC2)N(C)C
• Canonical SMILES: CCc1cc(NCc2cnc3c(c2)CCC3)nc(n1)N(C)C
• InChI: InChI=1S/C17H23N5/c1-4-14-9-16(21-17(20-14)22(2)3)19-11-12-8-13-6-5-7-15(13)18-10-12/h8-10H,4-7,11H2,1-3H3,(H,19,20,21)
• InChIKey: PUBRCDUTHSAPEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-{5H,6H,7H-cyclopenta[b]pyridin-3-ylmethyl}-6-ethyl-N2,N2-dimethylpyrimidine-2,4-diamine
• IUPAC传统名: N4-{5H,6H,7H-cyclopenta[b]pyridin-3-ylmethyl}-6-ethyl-N2,N2-dimethylpyrimidine-2,4-diamine
• 别名: N~4~-(6,7-dihydro-5H-cyclopenta[b]pyridin-3-ylmethyl)-6-ethyl-N~2~,N~2~-dimethylpyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 19.37129
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0176625
• LogD (pH = 7.4): 2.6940594
• Log P: 3.1241093
• 摩尔折射率: 91.7357 cm^3
• 极化性: 33.274437 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: 3.4
• LOG S: -2.97
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 5