4-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-6-methylpyrimidin-2-amine

• ChemBase编号: 587884
• 分子式: C16H25N5
• 平均质量: 287.4032
• 单一同位素质量: 287.21099583
• SMILES: n1c(N2C[C@@H]3N(CC4CC4)C[C@H](C2)CC3)cc(nc1N)C
• Canonical SMILES: Cc1nc(N)nc(c1)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CC1
• InChI: InChI=1S/C16H25N5/c1-11-6-15(19-16(17)18-11)21-9-13-4-5-14(10-21)20(8-13)7-12-2-3-12/h6,12-14H,2-5,7-10H2,1H3,(H2,17,18,19)/t13-,14-/m1/s1
• InChIKey: LHISOBJQTQENMF-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-6-methylpyrimidin-2-amine
• IUPAC传统名: 4-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-6-methylpyrimidin-2-amine
• 别名: 4-[(1R*,5R*)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]-6-methyl-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 17.020023
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.049593
• LogD (pH = 7.4): -0.48002407
• Log P: 1.9312501
• 摩尔折射率: 86.5158 cm^3
• 极化性: 32.173477 Å^3
• 极化表面积: 58.28 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: 2.26
• LOG S: -2.22
• 极化表面积: 58.28 Å^2
• 可自由旋转的化学键: 3