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

• ChemBase编号: 386693
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: c1(c(nn(c1C)C)C)c1nc(N(CC2Oc3c(C2)cccc3)C)ncc1
• Canonical SMILES: CN(c1nccc(n1)c1c(C)nn(c1C)C)CC1Cc2c(O1)cccc2
• InChI: InChI=1S/C20H23N5O/c1-13-19(14(2)25(4)23-13)17-9-10-21-20(22-17)24(3)12-16-11-15-7-5-6-8-18(15)26-16/h5-10,16H,11-12H2,1-4H3
• InChIKey: BJOTZHGCXMAVJJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.369432
• LogD (pH = 7.4): 3.3721037
• Log P: 3.3721378
• 摩尔折射率: 114.0377 cm^3
• 极化性: 39.563812 Å^3
• 极化表面积: 56.07 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: 4
• 质子供体: 0
• Log P: 2.84
• LOG S: -4.17
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 4