4,6,7-trimethyl-2-[4-(quinolin-6-ylmethyl)-1,4-diazepan-1-yl]quinazoline

• ChemBase编号: 419319
• 分子式: C26H29N5
• 平均质量: 411.54196
• 单一同位素质量: 411.24229595
• SMILES: c1(nc2c(c(n1)C)cc(c(c2)C)C)N1CCN(Cc2cc3c(nccc3)cc2)CCC1
• Canonical SMILES: Cc1cc2nc(nc(c2cc1C)C)N1CCCN(CC1)Cc1ccc2c(c1)cccn2
• InChI: InChI=1S/C26H29N5/c1-18-14-23-20(3)28-26(29-25(23)15-19(18)2)31-11-5-10-30(12-13-31)17-21-7-8-24-22(16-21)6-4-9-27-24/h4,6-9,14-16H,5,10-13,17H2,1-3H3
• InChIKey: ZZUINILWOLXIBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6,7-trimethyl-2-[4-(quinolin-6-ylmethyl)-1,4-diazepan-1-yl]quinazoline
• IUPAC传统名: 4,6,7-trimethyl-2-[4-(quinolin-6-ylmethyl)-1,4-diazepan-1-yl]quinazoline
• 别名: 4,6,7-trimethyl-2-[4-(6-quinolinylmethyl)-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): 2.104588
• LogD (pH = 7.4): 3.843451
• Log P: 5.1593122
• 摩尔折射率: 127.2984 cm^3
• 极化性: 50.66148 Å^3
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.88
• LOG S: -6.09
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 3