N4-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-5-methylpyrimidine-2,4-diamine

• ChemBase编号: 554215
• 分子式: C14H20N4
• 平均质量: 244.3354
• 单一同位素质量: 244.16879666
• SMILES: n1c(c(cnc1N)C)NCC[C@H]1[C@H]2C=C[C@H](C2)C1
• Canonical SMILES: Cc1cnc(nc1NCC[C@@H]1C[C@H]2C[C@@H]1C=C2)N
• InChI: InChI=1S/C14H20N4/c1-9-8-17-14(15)18-13(9)16-5-4-12-7-10-2-3-11(12)6-10/h2-3,8,10-12H,4-7H2,1H3,(H3,15,16,17,18)/t10-,11+,12-/m1/s1
• InChIKey: YBMKWTWEXOAQSR-GRYCIOLGSA-N

名称和登记号

名称

• IUPAC标准名: N4-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-5-methylpyrimidine-2,4-diamine
• IUPAC传统名: N4-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-5-methylpyrimidine-2,4-diamine
• 别名: N~4~-{2-[(1S*,2S*,4S*)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-5-methylpyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.64835
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.98115176
• LogD (pH = 7.4): 2.0572045
• Log P: 2.2649727
• 摩尔折射率: 77.1508 cm^3
• 极化性: 27.452257 Å^3
• 极化表面积: 63.83 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: 2
• Log P: 3.63
• LOG S: -3.53
• 极化表面积: 63.83 Å^2
• 可自由旋转的化学键: 4