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

• ChemBase编号: 738766
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: c1(c(nn(c1C)C)C)c1nc(ncc1)NCC1Oc2c(OC1)cccc2
• Canonical SMILES: Cc1nn(c(c1c1ccnc(n1)NCC1COc2c(O1)cccc2)C)C
• InChI: InChI=1S/C19H21N5O2/c1-12-18(13(2)24(3)23-12)15-8-9-20-19(22-15)21-10-14-11-25-16-6-4-5-7-17(16)26-14/h4-9,14H,10-11H2,1-3H3,(H,20,21,22)
• InChIKey: GDIVCXUONNNHOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-4-(trimethyl-1H-pyrazol-4-yl)pyrimidin-2-amine
• IUPAC传统名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-4-(trimethylpyrazol-4-yl)pyrimidin-2-amine
• 别名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-4-(1,3,5-trimethyl-1H-pyrazol-4-yl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 14.417174
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.3643835
• LogD (pH = 7.4): 2.3677442
• Log P: 2.3677874
• 摩尔折射率: 110.9875 cm^3
• 极化性: 38.470425 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: 2.62
• LOG S: -4.0
• 极化表面积: 74.09 Å^2
• 可自由旋转的化学键: 4