1-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}-4-(oxolane-2-carbonyl)-1,4-diazepane

• ChemBase编号: 357031
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: C(=O)(N1CCN(Cc2cnc(nc2)c2cc(ccc2)C)CCC1)C1OCCC1
• Canonical SMILES: Cc1cccc(c1)c1ncc(cn1)CN1CCCN(CC1)C(=O)C1CCCO1
• InChI: InChI=1S/C22H28N4O2/c1-17-5-2-6-19(13-17)21-23-14-18(15-24-21)16-25-8-4-9-26(11-10-25)22(27)20-7-3-12-28-20/h2,5-6,13-15,20H,3-4,7-12,16H2,1H3
• InChIKey: HHQIUIKNRRFKMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}-4-(oxolane-2-carbonyl)-1,4-diazepane
• IUPAC传统名: 1-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}-4-(oxolane-2-carbonyl)-1,4-diazepane
• 别名: 1-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}-4-(tetrahydrofuran-2-ylcarbonyl)-1,4-diazepane

理论计算性质

JChem

• Acid pKa: 19.941074
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.75803614
• LogD (pH = 7.4): 2.1876173
• Log P: 2.3635397
• 摩尔折射率: 120.6437 cm^3
• 极化性: 42.802814 Å^3
• 极化表面积: 58.56 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: 5
• 质子供体: 0
• Log P: 2.25
• LOG S: -3.9
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 4