4-(1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}piperidin-4-yl)pyrimidin-2-amine

• ChemBase编号: 699504
• 分子式: C19H28N4
• 平均质量: 312.45242
• 单一同位素质量: 312.23139692
• SMILES: [C@H]12C(=CC[C@H](C1(C)C)C2)CN1CCC(c2nc(ncc2)N)CC1
• Canonical SMILES: Nc1nccc(n1)C1CCN(CC1)CC1=CC[C@H]2C[C@@H]1C2(C)C
• InChI: InChI=1S/C19H28N4/c1-19(2)15-4-3-14(16(19)11-15)12-23-9-6-13(7-10-23)17-5-8-21-18(20)22-17/h3,5,8,13,15-16H,4,6-7,9-12H2,1-2H3,(H2,20,21,22)/t15-,16-/m0/s1
• InChIKey: HICUPUXEZHIXPL-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}piperidin-4-yl)pyrimidin-2-amine
• IUPAC传统名: 4-(1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}piperidin-4-yl)pyrimidin-2-amine
• 别名: 4-(1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}piperidin-4-yl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.753668
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7140891
• LogD (pH = 7.4): 0.81742305
• Log P: 2.5570588
• 摩尔折射率: 95.9222 cm^3
• 极化性: 36.331253 Å^3
• 极化表面积: 55.04 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.33
• LOG S: -3.31
• 极化表面积: 55.04 Å^2
• 可自由旋转的化学键: 3