1-[2,2-dimethyl-3-(pyrrolidin-1-yl)propyl]-4-(pyrimidin-2-yl)-1,4-diazepane

• ChemBase编号: 626550
• 分子式: C18H31N5
• 平均质量: 317.47224
• 单一同位素质量: 317.25794602
• SMILES: c1(N2CCN(CC(CN3CCCC3)(C)C)CCC2)ncccn1
• Canonical SMILES: CC(CN1CCCC1)(CN1CCCN(CC1)c1ncccn1)C
• InChI: InChI=1S/C18H31N5/c1-18(2,15-21-9-3-4-10-21)16-22-11-6-12-23(14-13-22)17-19-7-5-8-20-17/h5,7-8H,3-4,6,9-16H2,1-2H3
• InChIKey: SSTWGRVIUBBTOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2,2-dimethyl-3-(pyrrolidin-1-yl)propyl]-4-(pyrimidin-2-yl)-1,4-diazepane
• IUPAC传统名: 1-[2,2-dimethyl-3-(pyrrolidin-1-yl)propyl]-4-(pyrimidin-2-yl)-1,4-diazepane
• 别名: 1-(2,2-dimethyl-3-pyrrolidin-1-ylpropyl)-4-pyrimidin-2-yl-1,4-diazepane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.069087
• LogD (pH = 7.4): -0.64806193
• Log P: 2.1997216
• 摩尔折射率: 97.1972 cm^3
• 极化性: 37.0633 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: 3.11
• LOG S: -3.16
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 5