N,N-dimethyl-5-{[4-(4,6,7-trimethylquinazolin-2-yl)-1,4-diazepan-1-yl]methyl}-1,3-thiazol-2-amine

• ChemBase编号: 388582
• 分子式: C22H30N6S
• 平均质量: 410.5788
• 单一同位素质量: 410.22526599
• SMILES: c1(nc2c(c(n1)C)cc(c(c2)C)C)N1CCN(Cc2sc(nc2)N(C)C)CCC1
• Canonical SMILES: CN(c1ncc(s1)CN1CCCN(CC1)c1nc(C)c2c(n1)cc(c(c2)C)C)C
• InChI: InChI=1S/C22H30N6S/c1-15-11-19-17(3)24-21(25-20(19)12-16(15)2)28-8-6-7-27(9-10-28)14-18-13-23-22(29-18)26(4)5/h11-13H,6-10,14H2,1-5H3
• InChIKey: ZDXMKHSGMFCHJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-5-{[4-(4,6,7-trimethylquinazolin-2-yl)-1,4-diazepan-1-yl]methyl}-1,3-thiazol-2-amine
• IUPAC传统名: N,N-dimethyl-5-{[4-(4,6,7-trimethylquinazolin-2-yl)-1,4-diazepan-1-yl]methyl}-1,3-thiazol-2-amine
• 别名: N,N-dimethyl-5-{[4-(4,6,7-trimethyl-2-quinazolinyl)-1,4-diazepan-1-yl]methyl}-1,3-thiazol-2-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.1415124
• LogD (pH = 7.4): 3.9210596
• Log P: 4.585184
• 摩尔折射率: 122.2715 cm^3
• 极化性: 46.50635 Å^3
• 极化表面积: 48.39 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: 4
• 质子供体: 0
• Log P: 4.09
• LOG S: -5.59
• 极化表面积: 48.39 Å^2
• 可自由旋转的化学键: 3