2-{[4-(cyclopropylmethyl)-3-(propan-2-yl)-1,4-diazepan-1-yl]methyl}-5-methoxypyridin-4-ol

• ChemBase编号: 826595
• 分子式: C19H31N3O2
• 平均质量: 333.46834
• 单一同位素质量: 333.24162725
• SMILES: N1(C(CN(Cc2ncc(c(c2)O)OC)CCC1)C(C)C)CC1CC1
• Canonical SMILES: COc1cnc(cc1O)CN1CCCN(C(C1)C(C)C)CC1CC1
• InChI: InChI=1S/C19H31N3O2/c1-14(2)17-13-21(7-4-8-22(17)11-15-5-6-15)12-16-9-18(23)19(24-3)10-20-16/h9-10,14-15,17H,4-8,11-13H2,1-3H3,(H,20,23)
• InChIKey: FLQQMCFIEFZSJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[4-(cyclopropylmethyl)-3-(propan-2-yl)-1,4-diazepan-1-yl]methyl}-5-methoxypyridin-4-ol
• IUPAC传统名: 2-{[4-(cyclopropylmethyl)-3-isopropyl-1,4-diazepan-1-yl]methyl}-5-methoxypyridin-4-ol
• 别名: 2-{[4-(cyclopropylmethyl)-3-isopropyl-1,4-diazepan-1-yl]methyl}-5-methoxypyridin-4-ol

理论计算性质

JChem

• Acid pKa: 10.017799
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1852821
• LogD (pH = 7.4): -0.55322605
• Log P: 1.6170615
• 摩尔折射率: 96.6376 cm^3
• 极化性: 38.085777 Å^3
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.56
• LOG S: -1.1
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 6