N2-benzyl-6-[(1R,5S,6S)-6-[(dimethylamino)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1,3,5-triazine-2,4-diamine

• ChemBase编号: 719078
• 分子式: C18H25N7
• 平均质量: 339.438
• 单一同位素质量: 339.21714384
• SMILES: [C@H]12[C@H]([C@@H]1CN(C)C)CN(c1nc(nc(n1)N)NCc1ccccc1)C2
• Canonical SMILES: CN(C[C@@H]1[C@@H]2[C@H]1CN(C2)c1nc(NCc2ccccc2)nc(n1)N)C
• InChI: InChI=1S/C18H25N7/c1-24(2)9-13-14-10-25(11-15(13)14)18-22-16(19)21-17(23-18)20-8-12-6-4-3-5-7-12/h3-7,13-15H,8-11H2,1-2H3,(H3,19,20,21,22,23)/t13-,14-,15+
• InChIKey: JLNGBCLLKDXYLT-QKDCVEJESA-N

名称和登记号

名称

• IUPAC标准名: N2-benzyl-6-[(1R,5S,6S)-6-[(dimethylamino)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1,3,5-triazine-2,4-diamine
• IUPAC传统名: N2-benzyl-6-[(1R,5S,6S)-6-[(dimethylamino)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1,3,5-triazine-2,4-diamine
• 别名: N-benzyl-6-{(1R*,5S*,6r)-6-[(dimethylamino)methyl]-3-azabicyclo[3.1.0]hex-3-yl}-1,3,5-triazine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 14.301021
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.062498
• LogD (pH = 7.4): -0.8560381
• Log P: 2.2329485
• 摩尔折射率: 104.5031 cm^3
• 极化性: 37.294952 Å^3
• 极化表面积: 83.2 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.49
• LOG S: -0.25
• 极化表面积: 83.2 Å^2
• 可自由旋转的化学键: 6