N,N,4-trimethyl-5-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]pyrimidin-2-amine

• ChemBase编号: 561918
• 分子式: C18H28N4O
• 平均质量: 316.44112
• 单一同位素质量: 316.22631154
• SMILES: N1(C(=O)c2c(nc(nc2)N(C)C)C)[C@H]2C[C@@](C1)(CC(C2)(C)C)C
• Canonical SMILES: O=C(c1cnc(nc1C)N(C)C)N1C[C@@]2(C[C@H]1CC(C2)(C)C)C
• InChI: InChI=1S/C18H28N4O/c1-12-14(9-19-16(20-12)21(5)6)15(23)22-11-18(4)8-13(22)7-17(2,3)10-18/h9,13H,7-8,10-11H2,1-6H3/t13-,18-/m1/s1
• InChIKey: QALAVVJKBIFKNF-FZKQIMNGSA-N

名称和登记号

名称

• IUPAC标准名: N,N,4-trimethyl-5-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]pyrimidin-2-amine
• IUPAC传统名: N,N,4-trimethyl-5-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]pyrimidin-2-amine
• 别名: N,N,4-trimethyl-5-{[(1S*,5R*)-1,3,3-trimethyl-6-azabicyclo[3.2.1]oct-6-yl]carbonyl}-2-pyrimidinamine

理论计算性质

JChem

• 摩尔折射率: 93.1352 cm^3
• 极化性: 34.92018 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4761696
• LogD (pH = 7.4): 2.4771247
• Log P: 2.4771369

Provided by Chembridge

• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 3
• 质子供体: 0
• Log P: 3.22
• LOG S: -4.26