N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-(1-methyl-1H-pyrazol-4-yl)pyrimidin-2-amine

• ChemBase编号: 857192
• 分子式: C18H19N5O2
• 平均质量: 337.37576
• 单一同位素质量: 337.15387487
• SMILES: c1(cn(nc1)C)c1nc(ncc1)NCc1cc2c(OCCCO2)cc1
• Canonical SMILES: Cn1ncc(c1)c1ccnc(n1)NCc1ccc2c(c1)OCCCO2
• InChI: InChI=1S/C18H19N5O2/c1-23-12-14(11-21-23)15-5-6-19-18(22-15)20-10-13-3-4-16-17(9-13)25-8-2-7-24-16/h3-6,9,11-12H,2,7-8,10H2,1H3,(H,19,20,22)
• InChIKey: SLCIKNRYLINNRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-(1-methyl-1H-pyrazol-4-yl)pyrimidin-2-amine
• IUPAC传统名: N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-(1-methylpyrazol-4-yl)pyrimidin-2-amine
• 别名: N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-(1-methyl-1H-pyrazol-4-yl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 14.522637
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.9575752
• LogD (pH = 7.4): 1.9597726
• Log P: 1.9598007
• 摩尔折射率: 106.9651 cm^3
• 极化性: 36.78387 Å^3
• 极化表面积: 74.09 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: 1
• Log P: 2.45
• LOG S: -3.75
• 极化表面积: 74.09 Å^2
• 可自由旋转的化学键: 4