N-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}-5-methyl-4-(1-methyl-1H-pyrazol-4-yl)pyrimidin-2-amine

• ChemBase编号: 784421
• 分子式: C17H26N6O
• 平均质量: 330.42794
• 单一同位素质量: 330.21680948
• SMILES: c1(c2nc(ncc2C)NCC2CN(CC2)CCOC)cn(nc1)C
• Canonical SMILES: COCCN1CCC(C1)CNc1ncc(c(n1)c1cnn(c1)C)C
• InChI: InChI=1S/C17H26N6O/c1-13-8-18-17(21-16(13)15-10-20-22(2)12-15)19-9-14-4-5-23(11-14)6-7-24-3/h8,10,12,14H,4-7,9,11H2,1-3H3,(H,18,19,21)
• InChIKey: PJGPHOYPGLWBFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}-5-methyl-4-(1-methyl-1H-pyrazol-4-yl)pyrimidin-2-amine
• IUPAC传统名: N-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}-5-methyl-4-(1-methylpyrazol-4-yl)pyrimidin-2-amine
• 别名: N-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}-5-methyl-4-(1-methyl-1H-pyrazol-4-yl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.258608
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.912328
• LogD (pH = 7.4): -0.25822872
• Log P: 1.2130761
• 摩尔折射率: 108.1837 cm^3
• 极化性: 37.19029 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: 1.27
• LOG S: -1.69
• 极化表面积: 68.1 Å^2
• 可自由旋转的化学键: 7