N-(1-benzothiophen-5-ylmethyl)-4-(trimethyl-1H-pyrazol-4-yl)pyrimidin-2-amine

• ChemBase编号: 431973
• 分子式: C19H19N5S
• 平均质量: 349.45266
• 单一同位素质量: 349.13611663
• SMILES: c1(c(nn(c1C)C)C)c1nc(ncc1)NCc1cc2c(scc2)cc1
• Canonical SMILES: Cc1nn(c(c1c1ccnc(n1)NCc1ccc2c(c1)ccs2)C)C
• InChI: InChI=1S/C19H19N5S/c1-12-18(13(2)24(3)23-12)16-6-8-20-19(22-16)21-11-14-4-5-17-15(10-14)7-9-25-17/h4-10H,11H2,1-3H3,(H,20,21,22)
• InChIKey: WOIQXOLYHCUOHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-benzothiophen-5-ylmethyl)-4-(trimethyl-1H-pyrazol-4-yl)pyrimidin-2-amine
• IUPAC传统名: N-(1-benzothiophen-5-ylmethyl)-4-(trimethylpyrazol-4-yl)pyrimidin-2-amine
• 别名: N-(1-benzothien-5-ylmethyl)-4-(1,3,5-trimethyl-1H-pyrazol-4-yl)-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 14.520959
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5903683
• LogD (pH = 7.4): 3.5936232
• Log P: 3.5936646
• 摩尔折射率: 114.2236 cm^3
• 极化性: 40.35325 Å^3
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.79
• LOG S: -4.99
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 4