N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-6-methoxy-N-methylpyrimidin-4-amine

• ChemBase编号: 638485
• 分子式: C15H21N5O
• 平均质量: 287.36014
• 单一同位素质量: 287.17461032
• SMILES: c1(n[nH]c2c1CCCCC2)CN(c1cc(ncn1)OC)C
• Canonical SMILES: COc1ncnc(c1)N(Cc1n[nH]c2c1CCCCC2)C
• InChI: InChI=1S/C15H21N5O/c1-20(14-8-15(21-2)17-10-16-14)9-13-11-6-4-3-5-7-12(11)18-19-13/h8,10H,3-7,9H2,1-2H3,(H,18,19)
• InChIKey: BFNDJVZGUOISFA-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}-6-methoxy-N-methylpyrimidin-4-amine
• IUPAC传统名: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-6-methoxy-N-methylpyrimidin-4-amine
• 别名: N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-6-methoxy-N-methylpyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 15.421459
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.893508
• LogD (pH = 7.4): 2.9591627
• Log P: 2.9600687
• 摩尔折射率: 84.1336 cm^3
• 极化性: 30.60845 Å^3
• 极化表面积: 66.93 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: 1
• Log P: 3.08
• LOG S: -3.92
• 极化表面积: 66.93 Å^2
• 可自由旋转的化学键: 4