N-phenyl-5-[2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane-4-carbonyl]pyrimidin-2-amine

• ChemBase编号: 836166
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: N1(C(=O)c2cnc(nc2)Nc2ccccc2)CC(OCCC1)CN1CCCC1
• Canonical SMILES: O=C(c1cnc(nc1)Nc1ccccc1)N1CCCOC(C1)CN1CCCC1
• InChI: InChI=1S/C21H27N5O2/c27-20(17-13-22-21(23-14-17)24-18-7-2-1-3-8-18)26-11-6-12-28-19(16-26)15-25-9-4-5-10-25/h1-3,7-8,13-14,19H,4-6,9-12,15-16H2,(H,22,23,24)
• InChIKey: RGSOBFZWMYJOKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-phenyl-5-[2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane-4-carbonyl]pyrimidin-2-amine
• IUPAC传统名: N-phenyl-5-[2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane-4-carbonyl]pyrimidin-2-amine
• 别名: N-phenyl-5-{[2-(1-pyrrolidinylmethyl)-1,4-oxazepan-4-yl]carbonyl}-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 12.810668
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.1722858
• LogD (pH = 7.4): 0.5556151
• Log P: 1.792108
• 摩尔折射率: 109.1965 cm^3
• 极化性: 41.286697 Å^3
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.72
• LOG S: -2.6
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 5