4-(7-methoxy-2,3,4,5-tetrahydro-1H-3-benzazepine-3-carbonyl)-6-(2-methylpropyl)pyrimidin-2-amine

• ChemBase编号: 605263
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1(C(=O)N2CCc3c(CC2)ccc(c3)OC)nc(nc(c1)CC(C)C)N
• Canonical SMILES: COc1ccc2c(c1)CCN(CC2)C(=O)c1cc(CC(C)C)nc(n1)N
• InChI: InChI=1S/C20H26N4O2/c1-13(2)10-16-12-18(23-20(21)22-16)19(25)24-8-6-14-4-5-17(26-3)11-15(14)7-9-24/h4-5,11-13H,6-10H2,1-3H3,(H2,21,22,23)
• InChIKey: IGHBYKRDPHORQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(7-methoxy-2,3,4,5-tetrahydro-1H-3-benzazepine-3-carbonyl)-6-(2-methylpropyl)pyrimidin-2-amine
• IUPAC传统名: 4-(7-methoxy-1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)-6-(2-methylpropyl)pyrimidin-2-amine
• 别名: 4-isobutyl-6-[(7-methoxy-1,2,4,5-tetrahydro-3H-3-benzazepin-3-yl)carbonyl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.144209
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0417025
• LogD (pH = 7.4): 3.0422764
• Log P: 3.0422835
• 摩尔折射率: 103.3769 cm^3
• 极化性: 38.553833 Å^3
• 极化表面积: 81.34 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: 4
• 质子供体: 1
• Log P: 3.3
• LOG S: -4.6
• 极化表面积: 81.34 Å^2
• 可自由旋转的化学键: 4