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

• ChemBase编号: 558239
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: C(=O)(N1CCN(c2ncccn2)CCC1)c1cnc(N(CC(=C)C)C)cc1
• Canonical SMILES: CC(=C)CN(c1ccc(cn1)C(=O)N1CCCN(CC1)c1ncccn1)C
• InChI: InChI=1S/C20H26N6O/c1-16(2)15-24(3)18-7-6-17(14-23-18)19(27)25-10-5-11-26(13-12-25)20-21-8-4-9-22-20/h4,6-9,14H,1,5,10-13,15H2,2-3H3
• InChIKey: XWDLSYRUMHKULC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(2-methylprop-2-en-1-yl)-5-[4-(pyrimidin-2-yl)-1,4-diazepane-1-carbonyl]pyridin-2-amine
• IUPAC传统名: N-methyl-N-(2-methylprop-2-en-1-yl)-5-[4-(pyrimidin-2-yl)-1,4-diazepane-1-carbonyl]pyridin-2-amine
• 别名: N-methyl-N-(2-methyl-2-propen-1-yl)-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): 2.1963596
• LogD (pH = 7.4): 2.2829275
• Log P: 2.2841535
• 摩尔折射率: 108.984 cm^3
• 极化性: 39.79398 Å^3
• 极化表面积: 65.46 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: 4
• 质子供体: 0
• Log P: 1.58
• LOG S: -4.28
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 5