6-{[1-(7-methoxy-4-methylquinazolin-2-yl)piperidin-4-yl]amino}-2-methylheptan-2-ol

• ChemBase编号: 339551
• 分子式: C23H36N4O2
• 平均质量: 400.55754
• 单一同位素质量: 400.28382641
• SMILES: c1(nc2c(c(n1)C)ccc(c2)OC)N1CCC(NC(CCCC(O)(C)C)C)CC1
• Canonical SMILES: COc1ccc2c(c1)nc(nc2C)N1CCC(CC1)NC(CCCC(O)(C)C)C
• InChI: InChI=1S/C23H36N4O2/c1-16(7-6-12-23(3,4)28)24-18-10-13-27(14-11-18)22-25-17(2)20-9-8-19(29-5)15-21(20)26-22/h8-9,15-16,18,24,28H,6-7,10-14H2,1-5H3
• InChIKey: OELDTOUSOXGUST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[1-(7-methoxy-4-methylquinazolin-2-yl)piperidin-4-yl]amino}-2-methylheptan-2-ol
• IUPAC传统名: 6-{[1-(7-methoxy-4-methylquinazolin-2-yl)piperidin-4-yl]amino}-2-methylheptan-2-ol
• 别名: 6-{[1-(7-methoxy-4-methyl-2-quinazolinyl)-4-piperidinyl]amino}-2-methyl-2-heptanol

理论计算性质

JChem

• Acid pKa: 18.53074
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.14480275
• LogD (pH = 7.4): 0.3265122
• Log P: 3.2748654
• 摩尔折射率: 118.2653 cm^3
• 极化性: 46.836098 Å^3
• 极化表面积: 70.51 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.37
• LOG S: -5.28
• 极化表面积: 70.51 Å^2
• 可自由旋转的化学键: 7