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

• ChemBase编号: 411698
• 分子式: C21H26N4S
• 平均质量: 366.52294
• 单一同位素质量: 366.18781785
• SMILES: c1(nc2c(c(n1)C)cc(c(c2)C)C)N1CCN(Cc2cscc2)CCC1
• Canonical SMILES: Cc1cc2nc(nc(c2cc1C)C)N1CCCN(CC1)Cc1ccsc1
• InChI: InChI=1S/C21H26N4S/c1-15-11-19-17(3)22-21(23-20(19)12-16(15)2)25-7-4-6-24(8-9-25)13-18-5-10-26-14-18/h5,10-12,14H,4,6-9,13H2,1-3H3
• InChIKey: FZZMKQNTUNNZJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6,7-trimethyl-2-[4-(thiophen-3-ylmethyl)-1,4-diazepan-1-yl]quinazoline
• IUPAC传统名: 4,6,7-trimethyl-2-[4-(thiophen-3-ylmethyl)-1,4-diazepan-1-yl]quinazoline
• 别名: 4,6,7-trimethyl-2-[4-(3-thienylmethyl)-1,4-diazepan-1-yl]quinazoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9487864
• LogD (pH = 7.4): 3.7304296
• Log P: 4.7820997
• 摩尔折射率: 110.4829 cm^3
• 极化性: 42.584362 Å^3
• 极化表面积: 32.26 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: 3
• 质子供体: 0
• Log P: 4.64
• LOG S: -5.37
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 3