N-(2-methanesulfonamidoethyl)-3-methyl-2-[(quinazolin-4-yl)amino]butanamide

• ChemBase编号: 689907
• 分子式: C16H23N5O3S
• 平均质量: 365.45052
• 单一同位素质量: 365.15216062
• SMILES: S(=O)(=O)(NCCNC(=O)C(Nc1c2c(ncn1)cccc2)C(C)C)C
• Canonical SMILES: CC(C(C(=O)NCCNS(=O)(=O)C)Nc1ncnc2c1cccc2)C
• InChI: InChI=1S/C16H23N5O3S/c1-11(2)14(16(22)17-8-9-20-25(3,23)24)21-15-12-6-4-5-7-13(12)18-10-19-15/h4-7,10-11,14,20H,8-9H2,1-3H3,(H,17,22)(H,18,19,21)
• InChIKey: XAHBCXMYHLATPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methanesulfonamidoethyl)-3-methyl-2-[(quinazolin-4-yl)amino]butanamide
• IUPAC传统名: N-(2-methanesulfonamidoethyl)-3-methyl-2-(quinazolin-4-ylamino)butanamide
• 别名: 3-methyl-N-{2-[(methylsulfonyl)amino]ethyl}-2-(quinazolin-4-ylamino)butanamide

理论计算性质

JChem

• Acid pKa: 11.52681
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.28815398
• LogD (pH = 7.4): 0.35915965
• Log P: 0.36017603
• 摩尔折射率: 96.5954 cm^3
• 极化性: 38.44963 Å^3
• 极化表面积: 113.08 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.81
• LOG S: -3.41
• 极化表面积: 113.08 Å^2
• 可自由旋转的化学键: 7