1-(3-methylpyridin-4-yl)-4-{[2-(thiophen-2-yl)pyrimidin-5-yl]methyl}-1,4-diazepane

• ChemBase编号: 357416
• 分子式: C20H23N5S
• 平均质量: 365.49512
• 单一同位素质量: 365.16741676
• SMILES: c1(c2sccc2)ncc(CN2CCN(c3c(cncc3)C)CCC2)cn1
• Canonical SMILES: Cc1cnccc1N1CCCN(CC1)Cc1cnc(nc1)c1cccs1
• InChI: InChI=1S/C20H23N5S/c1-16-12-21-6-5-18(16)25-8-3-7-24(9-10-25)15-17-13-22-20(23-14-17)19-4-2-11-26-19/h2,4-6,11-14H,3,7-10,15H2,1H3
• InChIKey: IXUIHJYQLMUMKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methylpyridin-4-yl)-4-{[2-(thiophen-2-yl)pyrimidin-5-yl]methyl}-1,4-diazepane
• IUPAC传统名: 1-(3-methylpyridin-4-yl)-4-{[2-(thiophen-2-yl)pyrimidin-5-yl]methyl}-1,4-diazepane
• 别名: 1-(3-methyl-4-pyridinyl)-4-{[2-(2-thienyl)-5-pyrimidinyl]methyl}-1,4-diazepane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.3768447
• LogD (pH = 7.4): 1.4643933
• Log P: 3.1323752
• 摩尔折射率: 117.8643 cm^3
• 极化性: 40.929688 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.75
• LOG S: -3.21
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 4