2-(4-{[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl}-1,4-diazepan-1-yl)-4,6,7-trimethylquinazoline

• ChemBase编号: 382713
• 分子式: C28H32N6O
• 平均质量: 468.59328
• 单一同位素质量: 468.26375967
• SMILES: c1(nc2c(c(n1)C)cc(c(c2)C)C)N1CCN(Cc2cnc(nc2)c2ccc(cc2)OC)CCC1
• Canonical SMILES: COc1ccc(cc1)c1ncc(cn1)CN1CCCN(CC1)c1nc(C)c2c(n1)cc(c(c2)C)C
• InChI: InChI=1S/C28H32N6O/c1-19-14-25-21(3)31-28(32-26(25)15-20(19)2)34-11-5-10-33(12-13-34)18-22-16-29-27(30-17-22)23-6-8-24(35-4)9-7-23/h6-9,14-17H,5,10-13,18H2,1-4H3
• InChIKey: IALOVWXMNDLQAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl}-1,4-diazepan-1-yl)-4,6,7-trimethylquinazoline
• IUPAC传统名: 2-(4-{[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl}-1,4-diazepan-1-yl)-4,6,7-trimethylquinazoline
• 别名: 2-(4-{[2-(4-methoxyphenyl)-5-pyrimidinyl]methyl}-1,4-diazepan-1-yl)-4,6,7-trimethylquinazoline

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.823427
• LogD (pH = 7.4): 4.6109343
• Log P: 5.2723765
• 摩尔折射率: 151.9157 cm^3
• 极化性: 54.96163 Å^3
• 极化表面积: 67.27 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: 6
• 质子供体: 0
• Log P: 4.68
• LOG S: -6.2
• 极化表面积: 67.27 Å^2
• 可自由旋转的化学键: 4