5-({methyl[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]amino}methyl)-N-(oxolan-2-ylmethyl)pyrimidin-2-amine

• ChemBase编号: 828000
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: c1(nc2c(n1C)cccc2)CN(Cc1cnc(nc1)NCC1OCCC1)C
• Canonical SMILES: CN(Cc1nc2c(n1C)cccc2)Cc1cnc(nc1)NCC1CCCO1
• InChI: InChI=1S/C20H26N6O/c1-25(14-19-24-17-7-3-4-8-18(17)26(19)2)13-15-10-21-20(22-11-15)23-12-16-6-5-9-27-16/h3-4,7-8,10-11,16H,5-6,9,12-14H2,1-2H3,(H,21,22,23)
• InChIKey: FLNSUTALILBPKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({methyl[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]amino}methyl)-N-(oxolan-2-ylmethyl)pyrimidin-2-amine
• IUPAC传统名: 5-({methyl[(1-methyl-1,3-benzodiazol-2-yl)methyl]amino}methyl)-N-(oxolan-2-ylmethyl)pyrimidin-2-amine
• 别名: 5-({methyl[(1-methyl-1H-benzimidazol-2-yl)methyl]amino}methyl)-N-(tetrahydrofuran-2-ylmethyl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 14.629157
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.92715675
• LogD (pH = 7.4): 1.8281159
• Log P: 1.8688592
• 摩尔折射率: 107.4063 cm^3
• 极化性: 41.571674 Å^3
• 极化表面积: 68.1 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.07
• LOG S: -2.63
• 极化表面积: 68.1 Å^2
• 可自由旋转的化学键: 7