4-methyl-6-(4-{[3-(1,2,3,4-tetrahydroquinolin-1-yl)propyl]amino}piperidin-1-yl)pyrimidin-2-amine

• ChemBase编号: 676859
• 分子式: C22H32N6
• 平均质量: 380.52968
• 单一同位素质量: 380.26884505
• SMILES: n1c(N2CCC(CC2)NCCCN2c3c(CCC2)cccc3)cc(nc1N)C
• Canonical SMILES: Cc1cc(nc(n1)N)N1CCC(CC1)NCCCN1CCCc2c1cccc2
• InChI: InChI=1S/C22H32N6/c1-17-16-21(26-22(23)25-17)28-14-9-19(10-15-28)24-11-5-13-27-12-4-7-18-6-2-3-8-20(18)27/h2-3,6,8,16,19,24H,4-5,7,9-15H2,1H3,(H2,23,25,26)
• InChIKey: OSQYCWKFFASGRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-6-(4-{[3-(1,2,3,4-tetrahydroquinolin-1-yl)propyl]amino}piperidin-1-yl)pyrimidin-2-amine
• IUPAC传统名: 4-(4-{[3-(3,4-dihydro-2H-quinolin-1-yl)propyl]amino}piperidin-1-yl)-6-methylpyrimidin-2-amine
• 别名: 4-(4-{[3-(3,4-dihydroquinolin-1(2H)-yl)propyl]amino}piperidin-1-yl)-6-methylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 17.022633
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.2717156
• LogD (pH = 7.4): -0.5789998
• Log P: 2.8314068
• 摩尔折射率: 118.1523 cm^3
• 极化性: 43.565773 Å^3
• 极化表面积: 70.31 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.24
• LOG S: -3.73
• 极化表面积: 70.31 Å^2
• 可自由旋转的化学键: 6