1-[4-(1,3-dimethyl-1H-pyrazol-4-yl)pyrimidin-2-yl]-4-(oxolane-2-carbonyl)-1,4-diazepane

• ChemBase编号: 723802
• 分子式: C19H26N6O2
• 平均质量: 370.44874
• 单一同位素质量: 370.2117241
• SMILES: c1(c(nn(c1)C)C)c1nc(N2CCN(C(=O)C3OCCC3)CCC2)ncc1
• Canonical SMILES: Cn1cc(c(n1)C)c1ccnc(n1)N1CCCN(CC1)C(=O)C1CCCO1
• InChI: InChI=1S/C19H26N6O2/c1-14-15(13-23(2)22-14)16-6-7-20-19(21-16)25-9-4-8-24(10-11-25)18(26)17-5-3-12-27-17/h6-7,13,17H,3-5,8-12H2,1-2H3
• InChIKey: HMMMPZWVEBCNJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(1,3-dimethyl-1H-pyrazol-4-yl)pyrimidin-2-yl]-4-(oxolane-2-carbonyl)-1,4-diazepane
• IUPAC传统名: 1-[4-(1,3-dimethylpyrazol-4-yl)pyrimidin-2-yl]-4-(oxolane-2-carbonyl)-1,4-diazepane
• 别名: 1-[4-(1,3-dimethyl-1H-pyrazol-4-yl)-2-pyrimidinyl]-4-(tetrahydro-2-furanylcarbonyl)-1,4-diazepane

理论计算性质

JChem

• Acid pKa: 19.940926
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.0047855
• LogD (pH = 7.4): 1.0064558
• Log P: 1.0064771
• 摩尔折射率: 114.2824 cm^3
• 极化性: 39.83062 Å^3
• 极化表面积: 76.38 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: 0
• Log P: 0.27
• LOG S: -3.44
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 3