5-{4-phenyl-1-[(1R,4S,6S)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-6-ylmethyl]-1H-imidazol-5-yl}pyrimidin-2-amine

• ChemBase编号: 622058
• 分子式: C23H23N5
• 平均质量: 369.46222
• 单一同位素质量: 369.19534576
• SMILES: C12([C@H]3[C@@H](Cn4c(c(nc4)c4ccccc4)c4cnc(nc4)N)C[C@H]2C=C3)CC1
• Canonical SMILES: Nc1ncc(cn1)c1n(cnc1c1ccccc1)C[C@H]1C[C@@H]2C3([C@@H]1C=C2)CC3
• InChI: InChI=1S/C23H23N5/c24-22-25-11-17(12-26-22)21-20(15-4-2-1-3-5-15)27-14-28(21)13-16-10-18-6-7-19(16)23(18)8-9-23/h1-7,11-12,14,16,18-19H,8-10,13H2,(H2,24,25,26)/t16-,18-,19-/m1/s1
• InChIKey: ODMRJUWXZIMHIR-BHIYHBOVSA-N

名称和登记号

名称

• IUPAC标准名: 5-{4-phenyl-1-[(1R,4S,6S)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-6-ylmethyl]-1H-imidazol-5-yl}pyrimidin-2-amine
• IUPAC传统名: 5-{5-phenyl-3-[(1R,4S,6S)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-6-ylmethyl]imidazol-4-yl}pyrimidin-2-amine
• 别名: 5-{4-phenyl-1-[(1R*,2S*,4S*)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-5-en-2-ylmethyl]-1H-imidazol-5-yl}pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.591877
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.98432
• LogD (pH = 7.4): 3.1439729
• Log P: 3.1465492
• 摩尔折射率: 111.7752 cm^3
• 极化性: 44.379456 Å^3
• 极化表面积: 69.62 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: 3.46
• LOG S: -4.84
• 极化表面积: 69.62 Å^2
• 可自由旋转的化学键: 4