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

• ChemBase编号: 648897
• 分子式: C22H28N6O
• 平均质量: 392.49732
• 单一同位素质量: 392.23245955
• SMILES: C(=O)(N1CCN(c2ncccn2)CCC1)c1cnc(NC(C2CC2)C2CC2)cc1
• Canonical SMILES: O=C(c1ccc(nc1)NC(C1CC1)C1CC1)N1CCCN(CC1)c1ncccn1
• InChI: InChI=1S/C22H28N6O/c29-21(27-11-2-12-28(14-13-27)22-23-9-1-10-24-22)18-7-8-19(25-15-18)26-20(16-3-4-16)17-5-6-17/h1,7-10,15-17,20H,2-6,11-14H2,(H,25,26)
• InChIKey: DPARPEWIXIKSAP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.667915
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.1741433
• LogD (pH = 7.4): 2.2934349
• Log P: 2.2951982
• 摩尔折射率: 114.8587 cm^3
• 极化性: 42.266254 Å^3
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.97
• LOG S: -5.46
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 6