4-(cyclopropylmethyl)-1-({8-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl}methyl)-3-(propan-2-yl)-1,4-diazepan-5-one

• ChemBase编号: 760088
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: n12c(nc(cc1=O)CN1CC(N(C(=O)CC1)CC1CC1)C(C)C)cc(cc2)C
• Canonical SMILES: CC(C1CN(CCC(=O)N1CC1CC1)Cc1cc(=O)n2c(n1)cc(cc2)C)C
• InChI: InChI=1S/C22H30N4O2/c1-15(2)19-14-24(8-7-21(27)26(19)12-17-4-5-17)13-18-11-22(28)25-9-6-16(3)10-20(25)23-18/h6,9-11,15,17,19H,4-5,7-8,12-14H2,1-3H3
• InChIKey: ZETRMZFMERUYFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(cyclopropylmethyl)-1-({8-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl}methyl)-3-(propan-2-yl)-1,4-diazepan-5-one
• IUPAC传统名: 4-(cyclopropylmethyl)-3-isopropyl-1-({8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl}methyl)-1,4-diazepan-5-one
• 别名: 2-{[4-(cyclopropylmethyl)-3-isopropyl-5-oxo-1,4-diazepan-1-yl]methyl}-8-methyl-4H-pyrido[1,2-a]pyrimidin-4-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.17426078
• LogD (pH = 7.4): 1.6859283
• Log P: 1.913865
• 摩尔折射率: 112.0877 cm^3
• 极化性: 42.280304 Å^3
• 极化表面积: 56.22 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: 3.1
• LOG S: -4.64
• 极化表面积: 57.92 Å^2
• 可自由旋转的化学键: 5