5-({ethyl[(1-methyl-1H-imidazol-2-yl)methyl]amino}methyl)-N-(oxolan-2-ylmethyl)pyrimidin-2-amine

• ChemBase编号: 662230
• 分子式: C17H26N6O
• 平均质量: 330.42794
• 单一同位素质量: 330.21680948
• SMILES: c1(n(ccn1)C)CN(Cc1cnc(nc1)NCC1OCCC1)CC
• Canonical SMILES: CCN(Cc1nccn1C)Cc1cnc(nc1)NCC1CCCO1
• InChI: InChI=1S/C17H26N6O/c1-3-23(13-16-18-6-7-22(16)2)12-14-9-19-17(20-10-14)21-11-15-5-4-8-24-15/h6-7,9-10,15H,3-5,8,11-13H2,1-2H3,(H,19,20,21)
• InChIKey: UOLVGHHVECNDIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({ethyl[(1-methyl-1H-imidazol-2-yl)methyl]amino}methyl)-N-(oxolan-2-ylmethyl)pyrimidin-2-amine
• IUPAC传统名: 5-({ethyl[(1-methylimidazol-2-yl)methyl]amino}methyl)-N-(oxolan-2-ylmethyl)pyrimidin-2-amine
• 别名: 5-({ethyl[(1-methyl-1H-imidazol-2-yl)methyl]amino}methyl)-N-(tetrahydrofuran-2-ylmethyl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 14.6291485
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.06097096
• LogD (pH = 7.4): 0.7764571
• Log P: 0.82093894
• 摩尔折射率: 96.1992 cm^3
• 极化性: 35.910694 Å^3
• 极化表面积: 68.1 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.48
• LOG S: -1.01
• 极化表面积: 68.1 Å^2
• 可自由旋转的化学键: 8