N-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]-1-(4,6,7-trimethylquinazolin-2-yl)piperidin-4-amine

• ChemBase编号: 707856
• 分子式: C22H30N6
• 平均质量: 378.5138
• 单一同位素质量: 378.25319499
• SMILES: c1(nc2c(c(n1)C)cc(c(c2)C)C)N1CCC(CC1)N(CCc1c[nH]nc1)C
• Canonical SMILES: CN(C1CCN(CC1)c1nc(C)c2c(n1)cc(c(c2)C)C)CCc1c[nH]nc1
• InChI: InChI=1S/C22H30N6/c1-15-11-20-17(3)25-22(26-21(20)12-16(15)2)28-9-6-19(7-10-28)27(4)8-5-18-13-23-24-14-18/h11-14,19H,5-10H2,1-4H3,(H,23,24)
• InChIKey: LSQGIYCWRTZJHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]-1-(4,6,7-trimethylquinazolin-2-yl)piperidin-4-amine
• IUPAC传统名: N-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]-1-(4,6,7-trimethylquinazolin-2-yl)piperidin-4-amine
• 别名: N-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]-1-(4,6,7-trimethyl-2-quinazolinyl)-4-piperidinamine

理论计算性质

JChem

• Acid pKa: 15.517573
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.11575501
• LogD (pH = 7.4): 1.5727019
• Log P: 3.7142298
• 摩尔折射率: 116.3551 cm^3
• 极化性: 44.353786 Å^3
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.28
• LOG S: -5.34
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 5