N-benzyl-5-({methyl[2-(1-methyl-1H-pyrazol-4-yl)ethyl]amino}methyl)pyrimidin-2-amine

• ChemBase编号: 865762
• 分子式: C19H24N6
• 平均质量: 336.43406
• 单一同位素质量: 336.2062448
• SMILES: n1n(cc(c1)CCN(Cc1cnc(nc1)NCc1ccccc1)C)C
• Canonical SMILES: CN(Cc1cnc(nc1)NCc1ccccc1)CCc1cnn(c1)C
• InChI: InChI=1S/C19H24N6/c1-24(9-8-17-13-23-25(2)15-17)14-18-11-21-19(22-12-18)20-10-16-6-4-3-5-7-16/h3-7,11-13,15H,8-10,14H2,1-2H3,(H,20,21,22)
• InChIKey: OKZZWQIOOBFKBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-5-({methyl[2-(1-methyl-1H-pyrazol-4-yl)ethyl]amino}methyl)pyrimidin-2-amine
• IUPAC传统名: N-benzyl-5-({methyl[2-(1-methylpyrazol-4-yl)ethyl]amino}methyl)pyrimidin-2-amine
• 别名: N-benzyl-5-({methyl[2-(1-methyl-1H-pyrazol-4-yl)ethyl]amino}methyl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 14.624562
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.41478908
• LogD (pH = 7.4): 1.3566986
• Log P: 2.308164
• 摩尔折射率: 114.2884 cm^3
• 极化性: 38.09029 Å^3
• 极化表面积: 58.87 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: 4
• 质子供体: 1
• Log P: 1.81
• LOG S: -2.19
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 8