3-{[4-(pyrimidin-2-yl)-1,4-diazepan-1-yl]methyl}-1,2,5,6,7,8-hexahydroquinolin-2-one

• ChemBase编号: 707925
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: c1(c(=O)[nH]c2c(c1)CCCC2)CN1CCN(c2ncccn2)CCC1
• Canonical SMILES: O=c1[nH]c2CCCCc2cc1CN1CCCN(CC1)c1ncccn1
• InChI: InChI=1S/C19H25N5O/c25-18-16(13-15-5-1-2-6-17(15)22-18)14-23-9-4-10-24(12-11-23)19-20-7-3-8-21-19/h3,7-8,13H,1-2,4-6,9-12,14H2,(H,22,25)
• InChIKey: QMUHBLOJNCSDHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[4-(pyrimidin-2-yl)-1,4-diazepan-1-yl]methyl}-1,2,5,6,7,8-hexahydroquinolin-2-one
• IUPAC传统名: 3-{[4-(pyrimidin-2-yl)-1,4-diazepan-1-yl]methyl}-5,6,7,8-tetrahydro-1H-quinolin-2-one
• 别名: 3-{[4-(2-pyrimidinyl)-1,4-diazepan-1-yl]methyl}-5,6,7,8-tetrahydro-2(1H)-quinolinone

理论计算性质

JChem

• Acid pKa: 11.592414
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3765247
• LogD (pH = 7.4): 0.39528596
• Log P: 1.3426621
• 摩尔折射率: 101.3521 cm^3
• 极化性: 37.367752 Å^3
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.02
• LOG S: -3.61
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 3