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

• ChemBase编号: 714618
• 分子式: C19H28N6
• 平均质量: 340.46582
• 单一同位素质量: 340.23754493
• SMILES: c1(n[nH]c2c1CCCC2)CN(c1nc(nc(c1)C1CNCCC1)C)C
• Canonical SMILES: Cc1nc(cc(n1)C1CCCNC1)N(Cc1n[nH]c2c1CCCC2)C
• InChI: InChI=1S/C19H28N6/c1-13-21-17(14-6-5-9-20-11-14)10-19(22-13)25(2)12-18-15-7-3-4-8-16(15)23-24-18/h10,14,20H,3-9,11-12H2,1-2H3,(H,23,24)
• InChIKey: CSXADMGTVMESEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2-dimethyl-6-(piperidin-3-yl)-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)pyrimidin-4-amine
• IUPAC传统名: N,2-dimethyl-6-(piperidin-3-yl)-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)pyrimidin-4-amine
• 别名: N,2-dimethyl-6-piperidin-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: 2
• LogD (pH = 5.5): -0.38601062
• LogD (pH = 7.4): 0.7709528
• Log P: 3.0378363
• 摩尔折射率: 102.2494 cm^3
• 极化性: 37.926727 Å^3
• 极化表面积: 69.73 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: 2.87
• LOG S: -3.13
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 4