4,6,7-trimethyl-2-{4-[(6-methylpyridin-2-yl)methyl]-1,4-diazepan-1-yl}quinazoline

• ChemBase编号: 345221
• 分子式: C23H29N5
• 平均质量: 375.50986
• 单一同位素质量: 375.24229595
• SMILES: c1(nc2c(c(n1)C)cc(c(c2)C)C)N1CCN(Cc2nc(ccc2)C)CCC1
• Canonical SMILES: Cc1cccc(n1)CN1CCCN(CC1)c1nc(C)c2c(n1)cc(c(c2)C)C
• InChI: InChI=1S/C23H29N5/c1-16-13-21-19(4)25-23(26-22(21)14-17(16)2)28-10-6-9-27(11-12-28)15-20-8-5-7-18(3)24-20/h5,7-8,13-14H,6,9-12,15H2,1-4H3
• InChIKey: FJUNZLBPAPBYBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6,7-trimethyl-2-{4-[(6-methylpyridin-2-yl)methyl]-1,4-diazepan-1-yl}quinazoline
• IUPAC传统名: 4,6,7-trimethyl-2-{4-[(6-methylpyridin-2-yl)methyl]-1,4-diazepan-1-yl}quinazoline
• 别名: 4,6,7-trimethyl-2-{4-[(6-methyl-2-pyridinyl)methyl]-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): 2.0353792
• LogD (pH = 7.4): 3.6705506
• Log P: 3.9968274
• 摩尔折射率: 115.2895 cm^3
• 极化性: 44.831413 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: 3.99
• LOG S: -4.68
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 3