4-[2-(aminomethyl)-2,3-dihydro-1-benzofuran-7-yl]-6-[(4-methylphenyl)sulfanyl]pyrimidin-2-amine

• ChemBase编号: 830636
• 分子式: C20H20N4OS
• 平均质量: 364.464
• 单一同位素质量: 364.13578228
• SMILES: n1c(nc(c2c3OC(Cc3ccc2)CN)cc1Sc1ccc(cc1)C)N
• Canonical SMILES: NCC1Oc2c(C1)cccc2c1nc(N)nc(c1)Sc1ccc(cc1)C
• InChI: InChI=1S/C20H20N4OS/c1-12-5-7-15(8-6-12)26-18-10-17(23-20(22)24-18)16-4-2-3-13-9-14(11-21)25-19(13)16/h2-8,10,14H,9,11,21H2,1H3,(H2,22,23,24)
• InChIKey: XATUODTZUZEFEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(aminomethyl)-2,3-dihydro-1-benzofuran-7-yl]-6-[(4-methylphenyl)sulfanyl]pyrimidin-2-amine
• IUPAC传统名: 4-[2-(aminomethyl)-2,3-dihydro-1-benzofuran-7-yl]-6-[(4-methylphenyl)sulfanyl]pyrimidin-2-amine
• 别名: 4-[2-(aminomethyl)-2,3-dihydro-1-benzofuran-7-yl]-6-[(4-methylphenyl)thio]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.154016
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4073957
• LogD (pH = 7.4): 2.4941216
• Log P: 4.3743
• 摩尔折射率: 107.5645 cm^3
• 极化性: 41.98638 Å^3
• 极化表面积: 87.05 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: 2
• Log P: 3.85
• LOG S: -4.14
• 极化表面积: 87.05 Å^2
• 可自由旋转的化学键: 4