4,6,7-trimethyl-2-{4-[4-(1H-pyrazol-1-yl)butan-2-yl]-1,4-diazepan-1-yl}quinazoline

• ChemBase编号: 588834
• 分子式: C23H32N6
• 平均质量: 392.54038
• 单一同位素质量: 392.26884505
• SMILES: c1(nc2c(c(n1)C)cc(c(c2)C)C)N1CCN(C(CCn2nccc2)C)CCC1
• Canonical SMILES: CC(N1CCCN(CC1)c1nc(C)c2c(n1)cc(c(c2)C)C)CCn1cccn1
• InChI: InChI=1S/C23H32N6/c1-17-15-21-20(4)25-23(26-22(21)16-18(17)2)28-10-6-9-27(13-14-28)19(3)7-12-29-11-5-8-24-29/h5,8,11,15-16,19H,6-7,9-10,12-14H2,1-4H3
• InChIKey: MVHGZCBBZWMXRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6,7-trimethyl-2-{4-[4-(1H-pyrazol-1-yl)butan-2-yl]-1,4-diazepan-1-yl}quinazoline
• IUPAC传统名: 4,6,7-trimethyl-2-{4-[4-(pyrazol-1-yl)butan-2-yl]-1,4-diazepan-1-yl}quinazoline
• 别名: 4,6,7-trimethyl-2-{4-[1-methyl-3-(1H-pyrazol-1-yl)propyl]-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): 0.6149325
• LogD (pH = 7.4): 2.0172362
• Log P: 3.9833004
• 摩尔折射率: 131.0411 cm^3
• 极化性: 46.19718 Å^3
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.99
• LOG S: -5.1
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 5