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

• ChemBase编号: 386683
• 分子式: C21H30N4S
• 平均质量: 370.5547
• 单一同位素质量: 370.21911798
• SMILES: s1c(ccc1CN1CCN(c2c(cncc2)C)CCC1)CN1CCCC1
• Canonical SMILES: Cc1cnccc1N1CCCN(CC1)Cc1ccc(s1)CN1CCCC1
• InChI: InChI=1S/C21H30N4S/c1-18-15-22-8-7-21(18)25-12-4-11-24(13-14-25)17-20-6-5-19(26-20)16-23-9-2-3-10-23/h5-8,15H,2-4,9-14,16-17H2,1H3
• InChIKey: UWYQFXXRIJEWAY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.378512
• LogD (pH = 7.4): -0.021039296
• Log P: 3.401106
• 摩尔折射率: 111.6567 cm^3
• 极化性: 42.431473 Å^3
• 极化表面积: 22.61 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: 3
• 质子供体: 0
• Log P: 2.7
• LOG S: -3.2
• 极化表面积: 22.61 Å^2
• 可自由旋转的化学键: 5