4-[(2R,3S,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-6-methylpyrimidin-2-amine

• ChemBase编号: 328087
• 分子式: C20H23F2N5
• 平均质量: 371.4269264
• 单一同位素质量: 371.1921522
• SMILES: N1(c2nc(nc(c2)C)N)[C@H]2[C@@H]([C@H](C1)c1cc(cc(c1)F)F)N1CCC2CC1
• Canonical SMILES: Fc1cc(F)cc(c1)[C@H]1CN([C@H]2[C@@H]1N1CCC2CC1)c1cc(C)nc(n1)N
• InChI: InChI=1S/C20H23F2N5/c1-11-6-17(25-20(23)24-11)27-10-16(13-7-14(21)9-15(22)8-13)19-18(27)12-2-4-26(19)5-3-12/h6-9,12,16,18-19H,2-5,10H2,1H3,(H2,23,24,25)/t16-,18-,19-/m1/s1
• InChIKey: NKRUJPJYDSUVPE-BHIYHBOVSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2R,3S,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-6-methylpyrimidin-2-amine
• IUPAC传统名: 4-[(2R,3S,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-6-methylpyrimidin-2-amine
• 别名: 4-[(2R*,3S*,6R*)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.0~2,6~]undec-5-yl]-6-methyl-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 17.01419
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0011334
• LogD (pH = 7.4): 1.842818
• Log P: 2.9558494
• 摩尔折射率: 102.1834 cm^3
• 极化性: 37.367676 Å^3
• 极化表面积: 58.28 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.22
• LOG S: -3.65
• 极化表面积: 58.28 Å^2
• 可自由旋转的化学键: 2