(3S)-N,N-dimethyl-1-[2-(phenylamino)pyrimidine-5-carbonyl]azepan-3-amine

• ChemBase编号: 370482
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: N1(C(=O)c2cnc(nc2)Nc2ccccc2)C[C@@H](N(C)C)CCCC1
• Canonical SMILES: CN([C@H]1CCCCN(C1)C(=O)c1cnc(nc1)Nc1ccccc1)C
• InChI: InChI=1S/C19H25N5O/c1-23(2)17-10-6-7-11-24(14-17)18(25)15-12-20-19(21-13-15)22-16-8-4-3-5-9-16/h3-5,8-9,12-13,17H,6-7,10-11,14H2,1-2H3,(H,20,21,22)/t17-/m0/s1
• InChIKey: NRTVZCDKSAXLTE-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-N,N-dimethyl-1-[2-(phenylamino)pyrimidine-5-carbonyl]azepan-3-amine
• IUPAC传统名: (3S)-N,N-dimethyl-1-[2-(phenylamino)pyrimidine-5-carbonyl]azepan-3-amine
• 别名: (3S)-1-[(2-anilinopyrimidin-5-yl)carbonyl]-N,N-dimethylazepan-3-amine

理论计算性质

JChem

• Acid pKa: 12.811482
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8052032
• LogD (pH = 7.4): 0.7886791
• Log P: 2.3952174
• 摩尔折射率: 99.8576 cm^3
• 极化性: 37.634987 Å^3
• 极化表面积: 61.36 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: 1
• Log P: 0.92
• LOG S: -2.46
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 4