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

• ChemBase编号: 792294
• 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(N(CC2Oc3c(OC2)cccc3)C)ncc1
• Canonical SMILES: Cn1ncc(c1)c1ccnc(n1)N(CC1COc2c(O1)cccc2)C
• InChI: InChI=1S/C18H19N5O2/c1-22(11-14-12-24-16-5-3-4-6-17(16)25-14)18-19-8-7-15(21-18)13-9-20-23(2)10-13/h3-10,14H,11-12H2,1-2H3
• InChIKey: LARDWJCGOAKCRT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.670486
• LogD (pH = 7.4): 2.672101
• Log P: 2.6721215
• 摩尔折射率: 105.4811 cm^3
• 极化性: 36.78806 Å^3
• 极化表面积: 65.3 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: 0
• Log P: 2.77
• LOG S: -4.02
• 极化表面积: 65.3 Å^2
• 可自由旋转的化学键: 4