N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-4-(trimethyl-1H-pyrazol-4-yl)pyrimidin-2-amine

• ChemBase编号: 543687
• 分子式: C19H25N7
• 平均质量: 351.4487
• 单一同位素质量: 351.21714384
• SMILES: c1(c(nn(c1C)C)C)c1nc(ncc1)NCc1n[nH]c2c1CCCCC2
• Canonical SMILES: Cc1nn(c(c1c1ccnc(n1)NCc1n[nH]c2c1CCCCC2)C)C
• InChI: InChI=1S/C19H25N7/c1-12-18(13(2)26(3)25-12)16-9-10-20-19(22-16)21-11-17-14-7-5-4-6-8-15(14)23-24-17/h9-10H,4-8,11H2,1-3H3,(H,23,24)(H,20,21,22)
• InChIKey: GIUUZMXHCMTRPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-4-(trimethyl-1H-pyrazol-4-yl)pyrimidin-2-amine
• IUPAC传统名: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-4-(trimethylpyrazol-4-yl)pyrimidin-2-amine
• 别名: N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-4-(1,3,5-trimethyl-1H-pyrazol-4-yl)-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 13.802407
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.7608845
• LogD (pH = 7.4): 2.7641702
• Log P: 2.7642124
• 摩尔折射率: 116.1634 cm^3
• 极化性: 39.290047 Å^3
• 极化表面积: 84.31 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: 4
• 质子供体: 2
• Log P: 2.07
• LOG S: -3.53
• 极化表面积: 84.31 Å^2
• 可自由旋转的化学键: 4