N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-6-methyl-2-(piperidin-1-yl)pyrimidin-4-amine

• ChemBase编号: 584785
• 分子式: C16H24N6O
• 平均质量: 316.40136
• 单一同位素质量: 316.20115942
• SMILES: c1(nc(cc(n1)C)NCc1n[nH]c(c1)COC)N1CCCCC1
• Canonical SMILES: COCc1[nH]nc(c1)CNc1cc(C)nc(n1)N1CCCCC1
• InChI: InChI=1S/C16H24N6O/c1-12-8-15(17-10-13-9-14(11-23-2)21-20-13)19-16(18-12)22-6-4-3-5-7-22/h8-9H,3-7,10-11H2,1-2H3,(H,20,21)(H,17,18,19)
• InChIKey: CILYIUAYBAOSPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-6-methyl-2-(piperidin-1-yl)pyrimidin-4-amine
• IUPAC传统名: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-6-methyl-2-(piperidin-1-yl)pyrimidin-4-amine
• 别名: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-6-methyl-2-piperidin-1-ylpyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 11.779573
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.034531776
• LogD (pH = 7.4): 1.3148323
• Log P: 1.7914442
• 摩尔折射率: 93.5601 cm^3
• 极化性: 33.682045 Å^3
• 极化表面积: 78.96 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.42
• LOG S: -3.58
• 极化表面积: 78.96 Å^2
• 可自由旋转的化学键: 6