N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-4-(pyridin-4-yl)pyrimidin-2-amine

• ChemBase编号: 546689
• 分子式: C16H18N6O
• 平均质量: 310.35372
• 单一同位素质量: 310.15420923
• SMILES: c1(n(ncc1)C)C(Nc1nc(c2ccncc2)ccn1)COC
• Canonical SMILES: COCC(c1ccnn1C)Nc1nccc(n1)c1ccncc1
• InChI: InChI=1S/C16H18N6O/c1-22-15(6-10-19-22)14(11-23-2)21-16-18-9-5-13(20-16)12-3-7-17-8-4-12/h3-10,14H,11H2,1-2H3,(H,18,20,21)
• InChIKey: QVPKYBHQPVWYRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-4-(pyridin-4-yl)pyrimidin-2-amine
• IUPAC传统名: N-[2-methoxy-1-(2-methylpyrazol-3-yl)ethyl]-4-(pyridin-4-yl)pyrimidin-2-amine
• 别名: N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-4-(4-pyridinyl)-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 12.560397
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0805731
• LogD (pH = 7.4): 1.1015522
• Log P: 1.1018287
• 摩尔折射率: 99.5766 cm^3
• 极化性: 34.10522 Å^3
• 极化表面积: 77.75 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: 5
• 质子供体: 1
• Log P: 0.44
• LOG S: -2.04
• 极化表面积: 77.75 Å^2
• 可自由旋转的化学键: 6