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

• ChemBase编号: 553088
• 分子式: C18H16N6S
• 平均质量: 348.42484
• 单一同位素质量: 348.11571554
• SMILES: c1(n[nH]c(c1)CN(c1nc(c2cnccc2)ccn1)C)c1sccc1
• Canonical SMILES: CN(c1nccc(n1)c1cccnc1)Cc1[nH]nc(c1)c1cccs1
• InChI: InChI=1S/C18H16N6S/c1-24(12-14-10-16(23-22-14)17-5-3-9-25-17)18-20-8-6-15(21-18)13-4-2-7-19-11-13/h2-11H,12H2,1H3,(H,22,23)
• InChIKey: ZXZGGJWMMDSSDK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.683957
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.3859549
• LogD (pH = 7.4): 3.4105258
• Log P: 3.4108505
• 摩尔折射率: 99.5358 cm^3
• 极化性: 39.44969 Å^3
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.3
• LOG S: -3.97
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 5