1-methanesulfonyl-N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]piperidin-4-amine

• ChemBase编号: 862755
• 分子式: C17H28N4O2S
• 平均质量: 352.49482
• 单一同位素质量: 352.19329716
• SMILES: S(=O)(=O)(N1CCC(CC1)NCCc1nc2c(c(n1)C)CCCC2)C
• Canonical SMILES: Cc1nc(CCNC2CCN(CC2)S(=O)(=O)C)nc2c1CCCC2
• InChI: InChI=1S/C17H28N4O2S/c1-13-15-5-3-4-6-16(15)20-17(19-13)7-10-18-14-8-11-21(12-9-14)24(2,22)23/h14,18H,3-12H2,1-2H3
• InChIKey: GJPRNWHGUKPHPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methanesulfonyl-N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]piperidin-4-amine
• IUPAC传统名: 1-methanesulfonyl-N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]piperidin-4-amine
• 别名: 1-(methylsulfonyl)-N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]piperidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.6034424
• LogD (pH = 7.4): -1.5478116
• Log P: 0.7039435
• 摩尔折射率: 95.1536 cm^3
• 极化性: 37.563755 Å^3
• 极化表面积: 75.19 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: 5
• 质子供体: 1
• Log P: 1.86
• LOG S: -2.35
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 4