N4-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-6-(4-methylpiperazin-1-yl)pyrimidine-2,4-diamine

• ChemBase编号: 686299
• 分子式: C18H28N6
• 平均质量: 328.45512
• 单一同位素质量: 328.23754493
• SMILES: n1c(N2CCN(CC2)C)cc(nc1N)NCC[C@H]1[C@H]2C=C[C@H](C2)C1
• Canonical SMILES: CN1CCN(CC1)c1cc(NCC[C@@H]2C[C@H]3C[C@@H]2C=C3)nc(n1)N
• InChI: InChI=1S/C18H28N6/c1-23-6-8-24(9-7-23)17-12-16(21-18(19)22-17)20-5-4-15-11-13-2-3-14(15)10-13/h2-3,12-15H,4-11H2,1H3,(H3,19,20,21,22)/t13-,14+,15-/m1/s1
• InChIKey: ASRVGWMUJADGKV-QLFBSQMISA-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}-6-(4-methylpiperazin-1-yl)pyrimidine-2,4-diamine
• IUPAC传统名: N4-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-6-(4-methylpiperazin-1-yl)pyrimidine-2,4-diamine
• 别名: N~4~-{2-[(1S*,2S*,4S*)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-6-(4-methylpiperazin-1-yl)pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.052788
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.7385244
• LogD (pH = 7.4): 1.9141802
• Log P: 2.3011723
• 摩尔折射率: 102.9018 cm^3
• 极化性: 36.828922 Å^3
• 极化表面积: 70.31 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: 2
• Log P: 3.06
• LOG S: -3.2
• 极化表面积: 70.31 Å^2
• 可自由旋转的化学键: 5