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

• ChemBase编号: 425497
• 分子式: C17H26N6O
• 平均质量: 330.42794
• 单一同位素质量: 330.21680948
• SMILES: c1(cn(nc1)C)c1nc(ncc1)NCC1CN(CC1)CCCOC
• Canonical SMILES: COCCCN1CCC(C1)CNc1nccc(n1)c1cnn(c1)C
• InChI: InChI=1S/C17H26N6O/c1-22-13-15(11-20-22)16-4-6-18-17(21-16)19-10-14-5-8-23(12-14)7-3-9-24-2/h4,6,11,13-14H,3,5,7-10,12H2,1-2H3,(H,18,19,21)
• InChIKey: IKYRHTPNIVRUOH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.5352955
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.594207
• LogD (pH = 7.4): -1.2203152
• Log P: 0.7596145
• 摩尔折射率: 108.0079 cm^3
• 极化性: 37.268444 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: 1.28
• LOG S: -1.7
• 极化表面积: 68.1 Å^2
• 可自由旋转的化学键: 8