1-(6-ethoxy-4-methylquinazolin-2-yl)-N-[2-(pyridin-2-yl)ethyl]piperidin-4-amine

• ChemBase编号: 392407
• 分子式: C23H29N5O
• 平均质量: 391.50926
• 单一同位素质量: 391.23721057
• SMILES: c1(nc(c2c(n1)ccc(c2)OCC)C)N1CCC(CC1)NCCc1ncccc1
• Canonical SMILES: CCOc1ccc2c(c1)c(C)nc(n2)N1CCC(CC1)NCCc1ccccn1
• InChI: InChI=1S/C23H29N5O/c1-3-29-20-7-8-22-21(16-20)17(2)26-23(27-22)28-14-10-19(11-15-28)25-13-9-18-6-4-5-12-24-18/h4-8,12,16,19,25H,3,9-11,13-15H2,1-2H3
• InChIKey: MEDIEKHEAZISAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-ethoxy-4-methylquinazolin-2-yl)-N-[2-(pyridin-2-yl)ethyl]piperidin-4-amine
• IUPAC传统名: 1-(6-ethoxy-4-methylquinazolin-2-yl)-N-[2-(pyridin-2-yl)ethyl]piperidin-4-amine
• 别名: 1-(6-ethoxy-4-methyl-2-quinazolinyl)-N-[2-(2-pyridinyl)ethyl]-4-piperidinamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.25541642
• LogD (pH = 7.4): 0.6317574
• Log P: 3.011443
• 摩尔折射率: 115.7677 cm^3
• 极化性: 45.63954 Å^3
• 极化表面积: 63.17 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.35
• LOG S: -6.22
• 极化表面积: 63.17 Å^2
• 可自由旋转的化学键: 5