4,6,7-trimethyl-2-{4-[2-(1,3-thiazol-2-yl)piperidin-1-yl]piperidin-1-yl}quinazoline

• ChemBase编号: 715247
• 分子式: C24H31N5S
• 平均质量: 421.60144
• 单一同位素质量: 421.23001702
• SMILES: c1(nc2c(c(n1)C)cc(c(c2)C)C)N1CCC(N2C(c3nccs3)CCCC2)CC1
• Canonical SMILES: Cc1cc2c(C)nc(nc2cc1C)N1CCC(CC1)N1CCCCC1c1nccs1
• InChI: InChI=1S/C24H31N5S/c1-16-14-20-18(3)26-24(27-21(20)15-17(16)2)28-11-7-19(8-12-28)29-10-5-4-6-22(29)23-25-9-13-30-23/h9,13-15,19,22H,4-8,10-12H2,1-3H3
• InChIKey: XBQSEIJXBCOGAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6,7-trimethyl-2-{4-[2-(1,3-thiazol-2-yl)piperidin-1-yl]piperidin-1-yl}quinazoline
• IUPAC传统名: 4,6,7-trimethyl-2-{4-[2-(1,3-thiazol-2-yl)piperidin-1-yl]piperidin-1-yl}quinazoline
• 别名: 2-(1,3-thiazol-2-yl)-1'-(4,6,7-trimethyl-2-quinazolinyl)-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.485859
• LogD (pH = 7.4): 4.3617377
• Log P: 4.915666
• 摩尔折射率: 124.3354 cm^3
• 极化性: 48.337986 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: 4.49
• LOG S: -6.08
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 3