1-(7-methoxy-4-methylquinazolin-2-yl)-N-[1-(thiophen-3-yl)propan-2-yl]piperidin-4-amine

• ChemBase编号: 406385
• 分子式: C22H28N4OS
• 平均质量: 396.54892
• 单一同位素质量: 396.19838254
• SMILES: c1(nc2c(c(n1)C)ccc(c2)OC)N1CCC(NC(Cc2cscc2)C)CC1
• Canonical SMILES: COc1ccc2c(c1)nc(nc2C)N1CCC(CC1)NC(Cc1cscc1)C
• InChI: InChI=1S/C22H28N4OS/c1-15(12-17-8-11-28-14-17)23-18-6-9-26(10-7-18)22-24-16(2)20-5-4-19(27-3)13-21(20)25-22/h4-5,8,11,13-15,18,23H,6-7,9-10,12H2,1-3H3
• InChIKey: CAPIJDTXYPPHBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(7-methoxy-4-methylquinazolin-2-yl)-N-[1-(thiophen-3-yl)propan-2-yl]piperidin-4-amine
• IUPAC传统名: 1-(7-methoxy-4-methylquinazolin-2-yl)-N-[1-(thiophen-3-yl)propan-2-yl]piperidin-4-amine
• 别名: 1-(7-methoxy-4-methyl-2-quinazolinyl)-N-[1-methyl-2-(3-thienyl)ethyl]-4-piperidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6356519
• LogD (pH = 7.4): 1.4895723
• Log P: 4.0395007
• 摩尔折射率: 115.2784 cm^3
• 极化性: 45.161648 Å^3
• 极化表面积: 50.28 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: 4
• 质子供体: 1
• Log P: 4.27
• LOG S: -5.11
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 5