2-{2-methyl-6-[(1R,3s,6r,8S)-4-azatricyclo[4.3.1.13,8]undecan-4-yl]pyrimidin-4-yl}ethan-1-amine

• ChemBase编号: 785230
• 分子式: C17H26N4
• 平均质量: 286.41514
• 单一同位素质量: 286.21574685
• SMILES: c1(N2[C@H]3C[C@@H]4C[C@@H](C2)C[C@H](C3)C4)nc(nc(c1)CCN)C
• Canonical SMILES: NCCc1cc(nc(n1)C)N1C[C@@H]2C[C@H]3C[C@H]1C[C@@H](C2)C3
• InChI: InChI=1S/C17H26N4/c1-11-19-15(2-3-18)9-17(20-11)21-10-14-5-12-4-13(6-14)8-16(21)7-12/h9,12-14,16H,2-8,10,18H2,1H3/t12-,13+,14+,16-
• InChIKey: VHLINMWJXKSHFZ-NAMSHAPFSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-methyl-6-[(1R,3s,6r,8S)-4-azatricyclo[4.3.1.1^3,^8]undecan-4-yl]pyrimidin-4-yl}ethan-1-amine
• IUPAC传统名: 2-{2-methyl-6-[(1R,3s,6r,8S)-4-azatricyclo[4.3.1.1^3,^8]undecan-4-yl]pyrimidin-4-yl}ethanamine
• 别名: (2-{6-[(1R*,3s,6r,8S*)-4-azatricyclo[4.3.1.1~3,8~]undec-4-yl]-2-methylpyrimidin-4-yl}ethyl)amine

理论计算性质

JChem

• LogD (pH = 5.5): -0.7201835
• LogD (pH = 7.4): 0.4810944
• Log P: 2.620427
• 摩尔折射率: 85.7886 cm^3
• 极化性: 32.799824 Å^3
• 极化表面积: 55.04 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 1

Provided by Chembridge

• Log P: 2.16
• LOG S: -2.13
• 极化表面积: 55.04 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 1