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

• ChemBase编号: 693602
• 分子式: C18H28N6O
• 平均质量: 344.45452
• 单一同位素质量: 344.23245955
• SMILES: c1(c(nn(c1)C)C)c1nc(ncc1)NCC1CN(CC1)CCCOC
• Canonical SMILES: COCCCN1CCC(C1)CNc1nccc(n1)c1cn(nc1C)C
• InChI: InChI=1S/C18H28N6O/c1-14-16(13-23(2)22-14)17-5-7-19-18(21-17)20-11-15-6-9-24(12-15)8-4-10-25-3/h5,7,13,15H,4,6,8-12H2,1-3H3,(H,19,20,21)
• InChIKey: REWMTRYYMTVVMK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.528912
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.4629111
• LogD (pH = 7.4): -1.0887794
• Log P: 0.8909847
• 摩尔折射率: 112.5994 cm^3
• 极化性: 39.03094 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: 1.25
• LOG S: -1.77
• 极化表面积: 68.1 Å^2
• 可自由旋转的化学键: 8