6-methoxy-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)pyrimidin-4-amine

• ChemBase编号: 348968
• 分子式: C14H19N5O
• 平均质量: 273.33356
• 单一同位素质量: 273.15896025
• SMILES: c1(n[nH]c2c1CCCC2)CN(c1cc(ncn1)OC)C
• Canonical SMILES: COc1ncnc(c1)N(Cc1n[nH]c2c1CCCC2)C
• InChI: InChI=1S/C14H19N5O/c1-19(13-7-14(20-2)16-9-15-13)8-12-10-5-3-4-6-11(10)17-18-12/h7,9H,3-6,8H2,1-2H3,(H,17,18)
• InChIKey: VXYZYZRVGNAYHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)pyrimidin-4-amine
• IUPAC传统名: 6-methoxy-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)pyrimidin-4-amine
• 别名: 6-methoxy-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 15.421288
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4489393
• LogD (pH = 7.4): 2.514594
• Log P: 2.5155
• 摩尔折射率: 79.5326 cm^3
• 极化性: 28.771557 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: 2.52
• LOG S: -3.35
• 极化表面积: 66.93 Å^2
• 可自由旋转的化学键: 4