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

• ChemBase编号: 513237
• 分子式: C20H27N7O
• 平均质量: 381.47468
• 单一同位素质量: 381.22770852
• SMILES: C(=O)(N1CCN(c2ncccn2)CCC1)c1cnc(NC2CCNCC2)cc1
• Canonical SMILES: O=C(c1ccc(nc1)NC1CCNCC1)N1CCCN(CC1)c1ncccn1
• InChI: InChI=1S/C20H27N7O/c28-19(16-3-4-18(24-15-16)25-17-5-9-21-10-6-17)26-11-2-12-27(14-13-26)20-22-7-1-8-23-20/h1,3-4,7-8,15,17,21H,2,5-6,9-14H2,(H,24,25)
• InChIKey: FCIRMAXAHKNHNQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.417826
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.02167
• LogD (pH = 7.4): -2.1791887
• Log P: 0.31803486
• 摩尔折射率: 111.4609 cm^3
• 极化性: 40.84161 Å^3
• 极化表面积: 86.28 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: 5
• 质子供体: 2
• Log P: 1.06
• LOG S: -2.89
• 极化表面积: 86.28 Å^2
• 可自由旋转的化学键: 4