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

• ChemBase编号: 755216
• 分子式: C17H16N4OS2
• 平均质量: 356.46514
• 单一同位素质量: 356.07655315
• SMILES: n1c(cc(c2c3OC(Cc3ccc2)CN)nc1N)Sc1sccc1
• Canonical SMILES: NCC1Cc2c(O1)c(ccc2)c1cc(nc(n1)N)Sc1cccs1
• InChI: InChI=1S/C17H16N4OS2/c18-9-11-7-10-3-1-4-12(16(10)22-11)13-8-14(21-17(19)20-13)24-15-5-2-6-23-15/h1-6,8,11H,7,9,18H2,(H2,19,20,21)
• InChIKey: KILTZCRHZWTCHP-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-(thiophen-2-ylsulfanyl)pyrimidin-2-amine
• IUPAC传统名: 4-[2-(aminomethyl)-2,3-dihydro-1-benzofuran-7-yl]-6-(thiophen-2-ylsulfanyl)pyrimidin-2-amine
• 别名: 4-[2-(aminomethyl)-2,3-dihydro-1-benzofuran-7-yl]-6-(2-thienylthio)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.12775
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.84102404
• LogD (pH = 7.4): 1.9271457
• Log P: 3.8073165
• 摩尔折射率: 98.789 cm^3
• 极化性: 38.85989 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: 3.37
• LOG S: -3.67
• 极化表面积: 87.05 Å^2
• 可自由旋转的化学键: 4