1-(6-aminopyrimidin-4-yl)-4-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1,4-diazepan-6-ol

• ChemBase编号: 647886
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: N1(c2cc(ncn2)N)CC(CN(Cc2cc3c(OCC3)cc2)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)c1ncnc(c1)N)Cc1ccc2c(c1)CCO2
• InChI: InChI=1S/C18H23N5O2/c19-17-8-18(21-12-20-17)23-5-4-22(10-15(24)11-23)9-13-1-2-16-14(7-13)3-6-25-16/h1-2,7-8,12,15,24H,3-6,9-11H2,(H2,19,20,21)
• InChIKey: RXYOVGDDLBNUNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-aminopyrimidin-4-yl)-4-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1,4-diazepan-6-ol
• IUPAC传统名: 1-(6-aminopyrimidin-4-yl)-4-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1,4-diazepan-6-ol
• 别名: 1-(6-aminopyrimidin-4-yl)-4-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.498987
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.0918596
• LogD (pH = 7.4): 0.62840253
• Log P: 1.3412434
• 摩尔折射率: 98.8763 cm^3
• 极化性: 36.427475 Å^3
• 极化表面积: 87.74 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: 5
• 质子供体: 2
• Log P: 0.74
• LOG S: -1.31
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 3