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

• ChemBase编号: 571378
• 分子式: C19H18N6OS
• 平均质量: 378.45082
• 单一同位素质量: 378.12628023
• SMILES: c1(c2nc(ncc2OC)NCc2sc(cc2)c2ncccc2)n(ncc1)C
• Canonical SMILES: COc1cnc(nc1c1ccnn1C)NCc1ccc(s1)c1ccccn1
• InChI: InChI=1S/C19H18N6OS/c1-25-15(8-10-23-25)18-16(26-2)12-22-19(24-18)21-11-13-6-7-17(27-13)14-5-3-4-9-20-14/h3-10,12H,11H2,1-2H3,(H,21,22,24)
• InChIKey: SROINSCGDBOKLC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.865394
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.8685923
• LogD (pH = 7.4): 2.8739603
• Log P: 2.8740292
• 摩尔折射率: 116.7643 cm^3
• 极化性: 41.874836 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: 3.06
• LOG S: -4.57
• 极化表面积: 77.75 Å^2
• 可自由旋转的化学键: 6