N-phenyl-5-[4-(pyridin-3-ylmethyl)-1,4-diazepane-1-carbonyl]pyrimidin-2-amine

• ChemBase编号: 447684
• 分子式: C22H24N6O
• 平均质量: 388.46556
• 单一同位素质量: 388.20115942
• SMILES: C(=O)(N1CCN(Cc2cnccc2)CCC1)c1cnc(nc1)Nc1ccccc1
• Canonical SMILES: O=C(c1cnc(nc1)Nc1ccccc1)N1CCCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C22H24N6O/c29-21(19-15-24-22(25-16-19)26-20-7-2-1-3-8-20)28-11-5-10-27(12-13-28)17-18-6-4-9-23-14-18/h1-4,6-9,14-16H,5,10-13,17H2,(H,24,25,26)
• InChIKey: BXBHJPBAOHKAEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-phenyl-5-[4-(pyridin-3-ylmethyl)-1,4-diazepane-1-carbonyl]pyrimidin-2-amine
• IUPAC传统名: N-phenyl-5-[4-(pyridin-3-ylmethyl)-1,4-diazepane-1-carbonyl]pyrimidin-2-amine
• 别名: N-phenyl-5-{[4-(3-pyridinylmethyl)-1,4-diazepan-1-yl]carbonyl}-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 12.811578
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.24330239
• LogD (pH = 7.4): 1.6927654
• Log P: 1.8803197
• 摩尔折射率: 113.3975 cm^3
• 极化性: 42.644783 Å^3
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.42
• LOG S: -1.09
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 5