1-(5-methoxy-2-{[4-(pyrimidin-2-yl)-1,4-diazepan-1-yl]methyl}phenoxy)-3-(pyrrolidin-1-yl)propan-2-ol

• ChemBase编号: 458910
• 分子式: C24H35N5O3
• 平均质量: 441.5664
• 单一同位素质量: 441.27399001
• SMILES: c1(N2CCN(Cc3c(cc(cc3)OC)OCC(CN3CCCC3)O)CCC2)ncccn1
• Canonical SMILES: COc1ccc(c(c1)OCC(CN1CCCC1)O)CN1CCCN(CC1)c1ncccn1
• InChI: InChI=1S/C24H35N5O3/c1-31-22-7-6-20(23(16-22)32-19-21(30)18-27-10-2-3-11-27)17-28-12-5-13-29(15-14-28)24-25-8-4-9-26-24/h4,6-9,16,21,30H,2-3,5,10-15,17-19H2,1H3
• InChIKey: BYTDNZSSXVDOQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-methoxy-2-{[4-(pyrimidin-2-yl)-1,4-diazepan-1-yl]methyl}phenoxy)-3-(pyrrolidin-1-yl)propan-2-ol
• IUPAC传统名: 1-(5-methoxy-2-{[4-(pyrimidin-2-yl)-1,4-diazepan-1-yl]methyl}phenoxy)-3-(pyrrolidin-1-yl)propan-2-ol
• 别名: 1-(5-methoxy-2-{[4-(2-pyrimidinyl)-1,4-diazepan-1-yl]methyl}phenoxy)-3-(1-pyrrolidinyl)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.079117
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -3.3198037
• LogD (pH = 7.4): 0.0052308314
• Log P: 1.9468822
• 摩尔折射率: 127.074 cm^3
• 极化性: 48.620068 Å^3
• 极化表面积: 74.19 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.09
• LOG S: -2.55
• 极化表面积: 74.19 Å^2
• 可自由旋转的化学键: 8