1-(6-ethoxy-4-methylquinazolin-2-yl)-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]azepan-4-amine

• ChemBase编号: 655409
• 分子式: C23H32N6O
• 平均质量: 408.53978
• 单一同位素质量: 408.26375967
• SMILES: c1(nc(c2c(n1)ccc(c2)OCC)C)N1CCC(N(Cc2n[nH]c(c2)C)C)CCC1
• Canonical SMILES: CCOc1ccc2c(c1)c(C)nc(n2)N1CCCC(CC1)N(Cc1n[nH]c(c1)C)C
• InChI: InChI=1S/C23H32N6O/c1-5-30-20-8-9-22-21(14-20)17(3)24-23(25-22)29-11-6-7-19(10-12-29)28(4)15-18-13-16(2)26-27-18/h8-9,13-14,19H,5-7,10-12,15H2,1-4H3,(H,26,27)
• InChIKey: KOLBBAPWRWDGTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-ethoxy-4-methylquinazolin-2-yl)-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]azepan-4-amine
• IUPAC传统名: 1-(6-ethoxy-4-methylquinazolin-2-yl)-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]azepan-4-amine
• 别名: 1-(6-ethoxy-4-methyl-2-quinazolinyl)-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-4-azepanamine

理论计算性质

JChem

• Acid pKa: 14.485291
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.771872
• LogD (pH = 7.4): 2.591059
• Log P: 3.3962584
• 摩尔折射率: 122.0016 cm^3
• 极化性: 47.009804 Å^3
• 极化表面积: 70.17 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: 5
• 质子供体: 1
• Log P: 4.17
• LOG S: -6.23
• 极化表面积: 70.17 Å^2
• 可自由旋转的化学键: 4