N,N-dimethyl-5-[4-(pyrimidin-2-yl)-1,4-diazepane-1-carbonyl]pyridin-2-amine

• ChemBase编号: 647512
• 分子式: C17H22N6O
• 平均质量: 326.39618
• 单一同位素质量: 326.18550935
• SMILES: C(=O)(N1CCN(c2ncccn2)CCC1)c1cnc(N(C)C)cc1
• Canonical SMILES: CN(c1ccc(cn1)C(=O)N1CCCN(CC1)c1ncccn1)C
• InChI: InChI=1S/C17H22N6O/c1-21(2)15-6-5-14(13-20-15)16(24)22-9-4-10-23(12-11-22)17-18-7-3-8-19-17/h3,5-8,13H,4,9-12H2,1-2H3
• InChIKey: QXESNEFAGLPOMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-5-[4-(pyrimidin-2-yl)-1,4-diazepane-1-carbonyl]pyridin-2-amine
• IUPAC传统名: N,N-dimethyl-5-[4-(pyrimidin-2-yl)-1,4-diazepane-1-carbonyl]pyridin-2-amine
• 别名: N,N-dimethyl-5-{[4-(2-pyrimidinyl)-1,4-diazepan-1-yl]carbonyl}-2-pyridinamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.2068614
• LogD (pH = 7.4): 1.3080813
• Log P: 1.3095424
• 摩尔折射率: 95.5393 cm^3
• 极化性: 34.522007 Å^3
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.41
• LOG S: -3.47
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 2