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

• ChemBase编号: 511538
• 分子式: C16H21N5
• 平均质量: 283.37144
• 单一同位素质量: 283.1796957
• SMILES: n1c(N(CC)C)ccnc1NCc1cc2c(nc1)CCC2
• Canonical SMILES: CCN(c1ccnc(n1)NCc1cnc2c(c1)CCC2)C
• InChI: InChI=1S/C16H21N5/c1-3-21(2)15-7-8-17-16(20-15)19-11-12-9-13-5-4-6-14(13)18-10-12/h7-10H,3-6,11H2,1-2H3,(H,17,19,20)
• InChIKey: MICXZHVPRUKDPM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.751333
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0259159
• LogD (pH = 7.4): 2.4712029
• Log P: 2.6490111
• 摩尔折射率: 87.2659 cm^3
• 极化性: 31.510916 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: 2.9
• LOG S: -2.44
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 5