1-(2,3-dihydro-1H-inden-2-yl)-4-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}-1,4-diazepane

• ChemBase编号: 627980
• 分子式: C20H26N4S
• 平均质量: 354.51224
• 单一同位素质量: 354.18781785
• SMILES: N1(C2Cc3c(C2)cccc3)CCN(Cc2cnc(nc2)SC)CCC1
• Canonical SMILES: CSc1ncc(cn1)CN1CCCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C20H26N4S/c1-25-20-21-13-16(14-22-20)15-23-7-4-8-24(10-9-23)19-11-17-5-2-3-6-18(17)12-19/h2-3,5-6,13-14,19H,4,7-12,15H2,1H3
• InChIKey: GOVBNKKCSBZYKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1H-inden-2-yl)-4-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}-1,4-diazepane
• IUPAC传统名: 1-(2,3-dihydro-1H-inden-2-yl)-4-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}-1,4-diazepane
• 别名: 1-(2,3-dihydro-1H-inden-2-yl)-4-{[2-(methylthio)pyrimidin-5-yl]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): -0.07041982
• LogD (pH = 7.4): 1.2600728
• Log P: 3.3180046
• 摩尔折射率: 107.2328 cm^3
• 极化性: 41.08031 Å^3
• 极化表面积: 32.26 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: 2.73
• LOG S: -3.11
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 4