3-(3-hydroxy-1,2-oxazol-5-yl)-1-[4-(pyrrolidin-1-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl]propan-1-one

• ChemBase编号: 846360
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: c1(c2c(ncn1)CCN(C(=O)CCc1cc(no1)O)CC2)N1CCCC1
• Canonical SMILES: Oc1noc(c1)CCC(=O)N1CCc2c(CC1)ncnc2N1CCCC1
• InChI: InChI=1S/C18H23N5O3/c24-16-11-13(26-21-16)3-4-17(25)22-9-5-14-15(6-10-22)19-12-20-18(14)23-7-1-2-8-23/h11-12H,1-10H2,(H,21,24)
• InChIKey: ATPXNYRKYBPCTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxy-1,2-oxazol-5-yl)-1-[4-(pyrrolidin-1-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl]propan-1-one
• IUPAC传统名: 3-(3-hydroxy-1,2-oxazol-5-yl)-1-[4-(pyrrolidin-1-yl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl]propan-1-one
• 别名: 5-[3-oxo-3-(4-pyrrolidin-1-yl-5,6,8,9-tetrahydro-7H-pyrimido[4,5-d]azepin-7-yl)propyl]isoxazol-3-ol

理论计算性质

JChem

• Acid pKa: 6.000953
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2019236
• LogD (pH = 7.4): 0.046164405
• Log P: 1.1997702
• 摩尔折射率: 98.3969 cm^3
• 极化性: 35.93017 Å^3
• 极化表面积: 95.59 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.77
• LOG S: -2.46
• 极化表面积: 95.59 Å^2
• 可自由旋转的化学键: 4