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

• ChemBase编号: 770140
• 分子式: C22H30N6O
• 平均质量: 394.5132
• 单一同位素质量: 394.24810961
• SMILES: C(=O)(N1CCN(c2ncccn2)CCC1)c1cnc(NCCC2CCCC2)cc1
• Canonical SMILES: O=C(c1ccc(nc1)NCCC1CCCC1)N1CCCN(CC1)c1ncccn1
• InChI: InChI=1S/C22H30N6O/c29-21(27-13-4-14-28(16-15-27)22-24-10-3-11-25-22)19-7-8-20(26-17-19)23-12-9-18-5-1-2-6-18/h3,7-8,10-11,17-18H,1-2,4-6,9,12-16H2,(H,23,26)
• InChIKey: KNXBIUXCPGSVAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-cyclopentylethyl)-5-[4-(pyrimidin-2-yl)-1,4-diazepane-1-carbonyl]pyridin-2-amine
• IUPAC传统名: N-(2-cyclopentylethyl)-5-[4-(pyrimidin-2-yl)-1,4-diazepane-1-carbonyl]pyridin-2-amine
• 别名: N-(2-cyclopentylethyl)-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: 1
• LogD (pH = 5.5): 2.579955
• LogD (pH = 7.4): 2.7086792
• Log P: 2.710606
• 摩尔折射率: 117.1265 cm^3
• 极化性: 42.99141 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: 2.87
• LOG S: -5.94
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 6