N2-[1-(6-chloropyridazin-3-yl)piperidin-4-yl]-N4,N4,5-trimethylpyrimidine-2,4-diamine

• ChemBase编号: 621807
• 分子式: C16H22ClN7
• 平均质量: 347.84578
• 单一同位素质量: 347.16252142
• SMILES: n1c(c(cnc1NC1CCN(c2nnc(cc2)Cl)CC1)C)N(C)C
• Canonical SMILES: Clc1ccc(nn1)N1CCC(CC1)Nc1ncc(c(n1)N(C)C)C
• InChI: InChI=1S/C16H22ClN7/c1-11-10-18-16(20-15(11)23(2)3)19-12-6-8-24(9-7-12)14-5-4-13(17)21-22-14/h4-5,10,12H,6-9H2,1-3H3,(H,18,19,20)
• InChIKey: CUFCRIJGEVTMTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2-[1-(6-chloropyridazin-3-yl)piperidin-4-yl]-N4,N4,5-trimethylpyrimidine-2,4-diamine
• IUPAC传统名: N2-[1-(6-chloropyridazin-3-yl)piperidin-4-yl]-N4,N4,5-trimethylpyrimidine-2,4-diamine
• 别名: N~2~-[1-(6-chloropyridazin-3-yl)piperidin-4-yl]-N~4~,N~4~,5-trimethylpyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 15.993676
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.3944173
• LogD (pH = 7.4): 2.4365838
• Log P: 2.5563858
• 摩尔折射率: 102.481 cm^3
• 极化性: 35.661568 Å^3
• 极化表面积: 70.07 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: 2.81
• LOG S: -4.13
• 极化表面积: 70.07 Å^2
• 可自由旋转的化学键: 4