N-[1-(7-methanesulfonyl-4-methylquinazolin-2-yl)piperidin-4-yl]pyridin-2-amine

• ChemBase编号: 835851
• 分子式: C20H23N5O2S
• 平均质量: 397.49392
• 单一同位素质量: 397.157246
• SMILES: c1(nc2c(c(n1)C)ccc(S(=O)(=O)C)c2)N1CCC(Nc2ncccc2)CC1
• Canonical SMILES: Cc1nc(nc2c1ccc(c2)S(=O)(=O)C)N1CCC(CC1)Nc1ccccn1
• InChI: InChI=1S/C20H23N5O2S/c1-14-17-7-6-16(28(2,26)27)13-18(17)24-20(22-14)25-11-8-15(9-12-25)23-19-5-3-4-10-21-19/h3-7,10,13,15H,8-9,11-12H2,1-2H3,(H,21,23)
• InChIKey: ZMJYQYJOSKKEDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(7-methanesulfonyl-4-methylquinazolin-2-yl)piperidin-4-yl]pyridin-2-amine
• IUPAC传统名: N-[1-(7-methanesulfonyl-4-methylquinazolin-2-yl)piperidin-4-yl]pyridin-2-amine
• 别名: N-{1-[4-methyl-7-(methylsulfonyl)quinazolin-2-yl]piperidin-4-yl}pyridin-2-amine

理论计算性质

JChem

• Acid pKa: 19.672232
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.8541101
• LogD (pH = 7.4): 1.7805415
• Log P: 1.8430169
• 摩尔折射率: 111.6416 cm^3
• 极化性: 43.24723 Å^3
• 极化表面积: 88.08 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: 1.48
• LOG S: -3.36
• 极化表面积: 88.08 Å^2
• 可自由旋转的化学键: 4