4-[(1R,5S,6S)-6-[(dimethylamino)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-5-ethylpyrimidin-2-amine

• ChemBase编号: 383962
• 分子式: C14H23N5
• 平均质量: 261.36592
• 单一同位素质量: 261.19534576
• SMILES: [C@H]12[C@H]([C@@H]1CN(C)C)CN(c1nc(ncc1CC)N)C2
• Canonical SMILES: CCc1cnc(nc1N1C[C@@H]2[C@H](C1)[C@H]2CN(C)C)N
• InChI: InChI=1S/C14H23N5/c1-4-9-5-16-14(15)17-13(9)19-7-11-10(6-18(2)3)12(11)8-19/h5,10-12H,4,6-8H2,1-3H3,(H2,15,16,17)/t10-,11-,12+
• InChIKey: JJAMVGQBBYTCHG-CNDDSTCGSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1R,5S,6S)-6-[(dimethylamino)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-5-ethylpyrimidin-2-amine
• IUPAC传统名: 4-[(1R,5S,6S)-6-[(dimethylamino)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-5-ethylpyrimidin-2-amine
• 别名: 4-{(1R*,5S*,6r)-6-[(dimethylamino)methyl]-3-azabicyclo[3.1.0]hex-3-yl}-5-ethylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 17.562004
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.2362876
• LogD (pH = 7.4): -1.1294525
• Log P: 1.4245763
• 摩尔折射率: 79.9611 cm^3
• 极化性: 29.21933 Å^3
• 极化表面积: 58.28 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: 3
• 质子供体: 1
• Log P: 1.11
• LOG S: -1.65
• 极化表面积: 58.28 Å^2
• 可自由旋转的化学键: 4