N,6-dimethyl-2-(pyridin-3-yl)-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)pyrimidin-4-amine

• ChemBase编号: 539263
• 分子式: C19H22N6
• 平均质量: 334.41818
• 单一同位素质量: 334.19059473
• SMILES: n1c(nc(cc1N(Cc1n[nH]c2c1CCCC2)C)C)c1cnccc1
• Canonical SMILES: Cc1cc(nc(n1)c1cccnc1)N(Cc1n[nH]c2c1CCCC2)C
• InChI: InChI=1S/C19H22N6/c1-13-10-18(22-19(21-13)14-6-5-9-20-11-14)25(2)12-17-15-7-3-4-8-16(15)23-24-17/h5-6,9-11H,3-4,7-8,12H2,1-2H3,(H,23,24)
• InChIKey: NWYACINLZBUCAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,6-dimethyl-2-(pyridin-3-yl)-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)pyrimidin-4-amine
• IUPAC传统名: N,6-dimethyl-2-(pyridin-3-yl)-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)pyrimidin-4-amine
• 别名: N,6-dimethyl-2-pyridin-3-yl-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): 3.0345054
• LogD (pH = 7.4): 3.4753575
• Log P: 3.4852395
• 摩尔折射率: 110.6016 cm^3
• 极化性: 37.381706 Å^3
• 极化表面积: 70.59 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: 2.8
• LOG S: -4.03
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 4