N-({4-[(dimethylamino)methyl]phenyl}methyl)-N-methyl-4-(trimethyl-1H-pyrazol-4-yl)pyrimidin-2-amine

• ChemBase编号: 705050
• 分子式: C21H28N6
• 平均质量: 364.48722
• 单一同位素质量: 364.23754493
• SMILES: c1(c(nn(c1C)C)C)c1nc(N(Cc2ccc(CN(C)C)cc2)C)ncc1
• Canonical SMILES: CN(Cc1ccc(cc1)CN(c1nccc(n1)c1c(C)nn(c1C)C)C)C
• InChI: InChI=1S/C21H28N6/c1-15-20(16(2)27(6)24-15)19-11-12-22-21(23-19)26(5)14-18-9-7-17(8-10-18)13-25(3)4/h7-12H,13-14H2,1-6H3
• InChIKey: BCHXKBGIEBGGKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({4-[(dimethylamino)methyl]phenyl}methyl)-N-methyl-4-(trimethyl-1H-pyrazol-4-yl)pyrimidin-2-amine
• IUPAC传统名: N-({4-[(dimethylamino)methyl]phenyl}methyl)-N-methyl-4-(trimethylpyrazol-4-yl)pyrimidin-2-amine
• 别名: N-{4-[(dimethylamino)methyl]benzyl}-N-methyl-4-(1,3,5-trimethyl-1H-pyrazol-4-yl)pyrimidin-2-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.13151018
• LogD (pH = 7.4): 1.7619151
• Log P: 3.2943025
• 摩尔折射率: 123.661 cm^3
• 极化性: 43.087128 Å^3
• 极化表面积: 50.08 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: 0
• Log P: 2.55
• LOG S: -3.02
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 12