1-[(2-cyclohexylpyrimidin-5-yl)methyl]-4-(2-methylpyridin-4-yl)-1,4-diazepane

• ChemBase编号: 731220
• 分子式: C22H31N5
• 平均质量: 365.51504
• 单一同位素质量: 365.25794602
• SMILES: N1(c2cc(ncc2)C)CCN(Cc2cnc(nc2)C2CCCCC2)CCC1
• Canonical SMILES: Cc1nccc(c1)N1CCCN(CC1)Cc1cnc(nc1)C1CCCCC1
• InChI: InChI=1S/C22H31N5/c1-18-14-21(8-9-23-18)27-11-5-10-26(12-13-27)17-19-15-24-22(25-16-19)20-6-3-2-4-7-20/h8-9,14-16,20H,2-7,10-13,17H2,1H3
• InChIKey: QGIJXZCEGMKSDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-cyclohexylpyrimidin-5-yl)methyl]-4-(2-methylpyridin-4-yl)-1,4-diazepane
• IUPAC传统名: 1-[(2-cyclohexylpyrimidin-5-yl)methyl]-4-(2-methylpyridin-4-yl)-1,4-diazepane
• 别名: 1-[(2-cyclohexyl-5-pyrimidinyl)methyl]-4-(2-methyl-4-pyridinyl)-1,4-diazepane

理论计算性质

JChem

• LogD (pH = 5.5): -0.46511337
• LogD (pH = 7.4): 1.492629
• Log P: 3.3262405
• 摩尔折射率: 110.9402 cm^3
• 极化性: 42.23153 Å^3
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0

Provided by Chembridge

• Log P: 2.84
• LOG S: -3.28
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0