N-ethyl-5-[(7-methoxy-2,3,4,5-tetrahydro-1H-3-benzazepin-3-yl)methyl]pyrimidin-2-amine

• ChemBase编号: 592901
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: c1(ncc(CN2CCc3c(CC2)ccc(c3)OC)cn1)NCC
• Canonical SMILES: CCNc1ncc(cn1)CN1CCc2c(CC1)ccc(c2)OC
• InChI: InChI=1S/C18H24N4O/c1-3-19-18-20-11-14(12-21-18)13-22-8-6-15-4-5-17(23-2)10-16(15)7-9-22/h4-5,10-12H,3,6-9,13H2,1-2H3,(H,19,20,21)
• InChIKey: UEVRSBCFHFROET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-5-[(7-methoxy-2,3,4,5-tetrahydro-1H-3-benzazepin-3-yl)methyl]pyrimidin-2-amine
• IUPAC传统名: N-ethyl-5-[(7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)methyl]pyrimidin-2-amine
• 别名: N-ethyl-5-[(7-methoxy-1,2,4,5-tetrahydro-3H-3-benzazepin-3-yl)methyl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.007002
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.35465747
• LogD (pH = 7.4): 1.4148747
• Log P: 2.394856
• 摩尔折射率: 95.2938 cm^3
• 极化性: 35.31971 Å^3
• 极化表面积: 50.28 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: 4
• 质子供体: 1
• Log P: 2.57
• LOG S: -2.67
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 5