1-(6-fluoro-4-methylquinazolin-2-yl)-N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}piperidin-4-amine

• ChemBase编号: 356451
• 分子式: C20H25FN6S
• 平均质量: 400.5161032
• 单一同位素质量: 400.18454405
• SMILES: c1(nc(c2c(n1)ccc(c2)F)C)N1CCC(CC1)NCCSc1n(ccn1)C
• Canonical SMILES: Fc1ccc2c(c1)c(C)nc(n2)N1CCC(CC1)NCCSc1nccn1C
• InChI: InChI=1S/C20H25FN6S/c1-14-17-13-15(21)3-4-18(17)25-19(24-14)27-9-5-16(6-10-27)22-8-12-28-20-23-7-11-26(20)2/h3-4,7,11,13,16,22H,5-6,8-10,12H2,1-2H3
• InChIKey: ADZHEMUCIDKKGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-fluoro-4-methylquinazolin-2-yl)-N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}piperidin-4-amine
• IUPAC传统名: 1-(6-fluoro-4-methylquinazolin-2-yl)-N-{2-[(1-methylimidazol-2-yl)sulfanyl]ethyl}piperidin-4-amine
• 别名: 1-(6-fluoro-4-methyl-2-quinazolinyl)-N-{2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}-4-piperidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.20498157
• LogD (pH = 7.4): 0.9573455
• Log P: 3.0894313
• 摩尔折射率: 112.5153 cm^3
• 极化性: 43.521095 Å^3
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.99
• LOG S: -6.06
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 6