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

• ChemBase编号: 579406
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: C(=O)(N1CCN(c2ncccn2)CCC1)c1cnc(NC2CCOC2)cc1
• Canonical SMILES: O=C(c1ccc(nc1)NC1CCOC1)N1CCCN(CC1)c1ncccn1
• InChI: InChI=1S/C19H24N6O2/c26-18(15-3-4-17(22-13-15)23-16-5-12-27-14-16)24-8-2-9-25(11-10-24)19-20-6-1-7-21-19/h1,3-4,6-7,13,16H,2,5,8-12,14H2,(H,22,23)
• InChIKey: UNGXZVMOUZWGQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(oxolan-3-yl)-5-[4-(pyrimidin-2-yl)-1,4-diazepane-1-carbonyl]pyridin-2-amine
• IUPAC传统名: N-(oxolan-3-yl)-5-[4-(pyrimidin-2-yl)-1,4-diazepane-1-carbonyl]pyridin-2-amine
• 别名: 5-[(4-pyrimidin-2-yl-1,4-diazepan-1-yl)carbonyl]-N-(tetrahydrofuran-3-yl)pyridin-2-amine

理论计算性质

JChem

• Acid pKa: 18.266428
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.4586727
• LogD (pH = 7.4): 0.5738103
• Log P: 0.575503
• 摩尔折射率: 104.9146 cm^3
• 极化性: 38.18887 Å^3
• 极化表面积: 83.48 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: 1
• Log P: 0.56
• LOG S: -2.36
• 极化表面积: 83.48 Å^2
• 可自由旋转的化学键: 4