N,N-dimethyl-1-[2-(phenylamino)pyrimidine-5-carbonyl]azepan-4-amine

• ChemBase编号: 499089
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: C(=O)(N1CCC(N(C)C)CCC1)c1cnc(nc1)Nc1ccccc1
• Canonical SMILES: CN(C1CCCN(CC1)C(=O)c1cnc(nc1)Nc1ccccc1)C
• InChI: InChI=1S/C19H25N5O/c1-23(2)17-9-6-11-24(12-10-17)18(25)15-13-20-19(21-14-15)22-16-7-4-3-5-8-16/h3-5,7-8,13-14,17H,6,9-12H2,1-2H3,(H,20,21,22)
• InChIKey: MIBJOYKHEBCQMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-1-[2-(phenylamino)pyrimidine-5-carbonyl]azepan-4-amine
• IUPAC传统名: N,N-dimethyl-1-[2-(phenylamino)pyrimidine-5-carbonyl]azepan-4-amine
• 别名: 1-[(2-anilino-5-pyrimidinyl)carbonyl]-N,N-dimethyl-4-azepanamine

理论计算性质

JChem

• Acid pKa: 12.812848
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4261675
• LogD (pH = 7.4): -0.35426104
• Log P: 2.0106084
• 摩尔折射率: 100.122 cm^3
• 极化性: 37.635 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: 0.74
• LOG S: -2.31
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 4