N-phenyl-5-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]pyrimidin-2-amine

• ChemBase编号: 617398
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: N1(C(=O)c2cnc(nc2)Nc2ccccc2)[C@H]2C[C@@](C1)(CC(C2)(C)C)C
• Canonical SMILES: O=C(N1C[C@@]2(C[C@H]1CC(C2)(C)C)C)c1cnc(nc1)Nc1ccccc1
• InChI: InChI=1S/C21H26N4O/c1-20(2)9-17-10-21(3,13-20)14-25(17)18(26)15-11-22-19(23-12-15)24-16-7-5-4-6-8-16/h4-8,11-12,17H,9-10,13-14H2,1-3H3,(H,22,23,24)/t17-,21-/m1/s1
• InChIKey: PBBPGWWJBFPTJC-DYESRHJHSA-N

名称和登记号

名称

• IUPAC标准名: N-phenyl-5-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]pyrimidin-2-amine
• IUPAC传统名: N-phenyl-5-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]pyrimidin-2-amine
• 别名: N-phenyl-5-{[(1S*,5R*)-1,3,3-trimethyl-6-azabicyclo[3.2.1]oct-6-yl]carbonyl}pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 12.80951
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6776433
• LogD (pH = 7.4): 3.6776469
• Log P: 3.6776485
• 摩尔折射率: 102.6013 cm^3
• 极化性: 39.06287 Å^3
• 极化表面积: 58.12 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: 3.07
• LOG S: -4.38
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 3