4,6,7-trimethyl-2-{4-[1-(2-phenylethyl)piperidin-4-yl]-1,4-diazepan-1-yl}quinazoline

• ChemBase编号: 816648
• 分子式: C29H39N5
• 平均质量: 457.65346
• 单一同位素质量: 457.32054627
• SMILES: c1(nc2c(c(n1)C)cc(c(c2)C)C)N1CCN(C2CCN(CC2)CCc2ccccc2)CCC1
• Canonical SMILES: Cc1cc2nc(nc(c2cc1C)C)N1CCCN(CC1)C1CCN(CC1)CCc1ccccc1
• InChI: InChI=1S/C29H39N5/c1-22-20-27-24(3)30-29(31-28(27)21-23(22)2)34-14-7-13-33(18-19-34)26-11-16-32(17-12-26)15-10-25-8-5-4-6-9-25/h4-6,8-9,20-21,26H,7,10-19H2,1-3H3
• InChIKey: LYPXUZFHIKUBHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6,7-trimethyl-2-{4-[1-(2-phenylethyl)piperidin-4-yl]-1,4-diazepan-1-yl}quinazoline
• IUPAC传统名: 4,6,7-trimethyl-2-{4-[1-(2-phenylethyl)piperidin-4-yl]-1,4-diazepan-1-yl}quinazoline
• 别名: 4,6,7-trimethyl-2-{4-[1-(2-phenylethyl)-4-piperidinyl]-1,4-diazepan-1-yl}quinazoline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.09436805
• LogD (pH = 7.4): 2.7584403
• Log P: 5.3171253
• 摩尔折射率: 143.5832 cm^3
• 极化性: 55.779854 Å^3
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.93
• LOG S: -5.96
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 5