2-(4-{[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-1,4-diazepan-1-yl)-4,6,7-trimethylquinazoline

• ChemBase编号: 376832
• 分子式: C25H36N6
• 平均质量: 420.59354
• 单一同位素质量: 420.30014518
• SMILES: c1(c(n(nc1C)C(C)C)C)CN1CCN(c2nc3c(c(n2)C)cc(c(c3)C)C)CCC1
• Canonical SMILES: CC(n1nc(c(c1C)CN1CCCN(CC1)c1nc(C)c2c(n1)cc(c(c2)C)C)C)C
• InChI: InChI=1S/C25H36N6/c1-16(2)31-21(7)23(20(6)28-31)15-29-9-8-10-30(12-11-29)25-26-19(5)22-13-17(3)18(4)14-24(22)27-25/h13-14,16H,8-12,15H2,1-7H3
• InChIKey: GGHFOFQLECJENS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-1,4-diazepan-1-yl)-4,6,7-trimethylquinazoline
• IUPAC传统名: 2-{4-[(1-isopropyl-3,5-dimethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl}-4,6,7-trimethylquinazoline
• 别名: 2-{4-[(1-isopropyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1,4-diazepan-1-yl}-4,6,7-trimethylquinazoline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7943466
• LogD (pH = 7.4): 3.5872555
• Log P: 4.5338326
• 摩尔折射率: 141.1891 cm^3
• 极化性: 49.720387 Å^3
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.38
• LOG S: -6.3
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 3