N-{2-[(2-amino-5,6,7,8-tetrahydroquinazolin-4-yl)amino]ethyl}-N-methylmethanesulfonamide

• ChemBase编号: 600356
• 分子式: C12H21N5O2S
• 平均质量: 299.39244
• 单一同位素质量: 299.14159594
• SMILES: S(=O)(=O)(N(CCNc1nc(nc2c1CCCC2)N)C)C
• Canonical SMILES: Nc1nc(NCCN(S(=O)(=O)C)C)c2c(n1)CCCC2
• InChI: InChI=1S/C12H21N5O2S/c1-17(20(2,18)19)8-7-14-11-9-5-3-4-6-10(9)15-12(13)16-11/h3-8H2,1-2H3,(H3,13,14,15,16)
• InChIKey: AZKMTHWUVKASAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(2-amino-5,6,7,8-tetrahydroquinazolin-4-yl)amino]ethyl}-N-methylmethanesulfonamide
• IUPAC传统名: N-{2-[(2-amino-5,6,7,8-tetrahydroquinazolin-4-yl)amino]ethyl}-N-methylmethanesulfonamide
• 别名: N-{2-[(2-amino-5,6,7,8-tetrahydroquinazolin-4-yl)amino]ethyl}-N-methylmethanesulfonamide

理论计算性质

JChem

• Acid pKa: 17.716154
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.6966063
• LogD (pH = 7.4): -0.3958235
• Log P: 0.03357902
• 摩尔折射率: 80.8257 cm^3
• 极化性: 30.04122 Å^3
• 极化表面积: 101.21 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: 4
• 质子供体: 2
• Log P: 1.95
• LOG S: -2.01
• 极化表面积: 101.21 Å^2
• 可自由旋转的化学键: 4