4,6,7-trimethyl-2-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]quinazoline

• ChemBase编号: 371988
• 分子式: C22H27N5
• 平均质量: 361.48328
• 单一同位素质量: 361.22664589
• SMILES: c1(nc2c(c(n1)C)cc(c(c2)C)C)N1CCN(Cc2cnccc2)CCC1
• Canonical SMILES: Cc1cc2nc(nc(c2cc1C)C)N1CCCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C22H27N5/c1-16-12-20-18(3)24-22(25-21(20)13-17(16)2)27-9-5-8-26(10-11-27)15-19-6-4-7-23-14-19/h4,6-7,12-14H,5,8-11,15H2,1-3H3
• InChIKey: SUJJOJMPZQWBIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6,7-trimethyl-2-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]quinazoline
• IUPAC传统名: 4,6,7-trimethyl-2-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]quinazoline
• 别名: 4,6,7-trimethyl-2-[4-(3-pyridinylmethyl)-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): 1.2029824
• LogD (pH = 7.4): 2.9947069
• Log P: 3.7839854
• 摩尔折射率: 111.2202 cm^3
• 极化性: 43.06351 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: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.5
• LOG S: -4.49
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 3