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

• ChemBase编号: 795370
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c1(c(nn(c1C)C)C)c1nc(ncc1)NCc1cc2c(OCCCO2)cc1
• Canonical SMILES: Cc1nn(c(c1c1ccnc(n1)NCc1ccc2c(c1)OCCCO2)C)C
• InChI: InChI=1S/C20H23N5O2/c1-13-19(14(2)25(3)24-13)16-7-8-21-20(23-16)22-12-15-5-6-17-18(11-15)27-10-4-9-26-17/h5-8,11H,4,9-10,12H2,1-3H3,(H,21,22,23)
• InChIKey: YIDBJJMDBIZTAD-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-(trimethyl-1H-pyrazol-4-yl)pyrimidin-2-amine
• IUPAC传统名: N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-(trimethylpyrazol-4-yl)pyrimidin-2-amine
• 别名: N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-(1,3,5-trimethyl-1H-pyrazol-4-yl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 14.518083
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.2874358
• LogD (pH = 7.4): 2.2906907
• Log P: 2.2907321
• 摩尔折射率: 116.7063 cm^3
• 极化性: 40.307877 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: 2.38
• LOG S: -3.9
• 极化表面积: 74.09 Å^2
• 可自由旋转的化学键: 7