4-(1,3-dimethyl-1H-pyrazol-4-yl)-N-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}pyrimidin-2-amine

• ChemBase编号: 785979
• 分子式: C17H26N6O
• 平均质量: 330.42794
• 单一同位素质量: 330.21680948
• SMILES: c1(c(nn(c1)C)C)c1nc(ncc1)NCC1CN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(C1)CNc1nccc(n1)c1cn(nc1C)C
• InChI: InChI=1S/C17H26N6O/c1-13-15(12-22(2)21-13)16-4-6-18-17(20-16)19-10-14-5-7-23(11-14)8-9-24-3/h4,6,12,14H,5,7-11H2,1-3H3,(H,18,19,20)
• InChIKey: IOTOHJOALGLQAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1,3-dimethyl-1H-pyrazol-4-yl)-N-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}pyrimidin-2-amine
• IUPAC传统名: 4-(1,3-dimethylpyrazol-4-yl)-N-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}pyrimidin-2-amine
• 别名: 4-(1,3-dimethyl-1H-pyrazol-4-yl)-N-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.528911
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.2846813
• LogD (pH = 7.4): -0.6233333
• Log P: 0.83102494
• 摩尔折射率: 107.734 cm^3
• 极化性: 37.1881 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: 1.04
• LOG S: -1.49
• 极化表面积: 68.1 Å^2
• 可自由旋转的化学键: 7