1-(pyrimidin-2-yl)-4-{[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}-1,4-diazepane

• ChemBase编号: 324360
• 分子式: C19H27N5S
• 平均质量: 357.51618
• 单一同位素质量: 357.19871689
• SMILES: c1(N2CCN(Cc3scc(c3)CN3CCCC3)CCC2)ncccn1
• Canonical SMILES: c1cnc(nc1)N1CCCN(CC1)Cc1scc(c1)CN1CCCC1
• InChI: InChI=1S/C19H27N5S/c1-2-8-22(7-1)14-17-13-18(25-16-17)15-23-9-4-10-24(12-11-23)19-20-5-3-6-21-19/h3,5-6,13,16H,1-2,4,7-12,14-15H2
• InChIKey: QQDYAFYTMKNOMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(pyrimidin-2-yl)-4-{[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}-1,4-diazepane
• IUPAC传统名: 1-(pyrimidin-2-yl)-4-{[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}-1,4-diazepane
• 别名: 1-pyrimidin-2-yl-4-{[4-(pyrrolidin-1-ylmethyl)-2-thienyl]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): -2.6877475
• LogD (pH = 7.4): 0.678793
• Log P: 2.7281933
• 摩尔折射率: 105.5986 cm^3
• 极化性: 39.770123 Å^3
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.48
• LOG S: -2.92
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 5