4-[2-(aminomethyl)-5-methyl-2,3-dihydro-1-benzofuran-7-yl]-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine

• ChemBase编号: 317927
• 分子式: C19H26N6O
• 平均质量: 354.44934
• 单一同位素质量: 354.21680948
• SMILES: n1c(cc(c2c3c(cc(c2)C)CC(O3)CN)nc1N)N1CCN(CC1)C
• Canonical SMILES: NCC1Cc2c(O1)c(cc(c2)C)c1cc(nc(n1)N)N1CCN(CC1)C
• InChI: InChI=1S/C19H26N6O/c1-12-7-13-9-14(11-20)26-18(13)15(8-12)16-10-17(23-19(21)22-16)25-5-3-24(2)4-6-25/h7-8,10,14H,3-6,9,11,20H2,1-2H3,(H2,21,22,23)
• InChIKey: LMDHUJLJKNXVNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(aminomethyl)-5-methyl-2,3-dihydro-1-benzofuran-7-yl]-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine
• IUPAC传统名: 4-[2-(aminomethyl)-5-methyl-2,3-dihydro-1-benzofuran-7-yl]-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine
• 别名: 4-[2-(aminomethyl)-5-methyl-2,3-dihydro-1-benzofuran-7-yl]-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.667795
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.321023
• LogD (pH = 7.4): -0.12955232
• Log P: 2.1407142
• 摩尔折射率: 105.3591 cm^3
• 极化性: 40.460983 Å^3
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.14
• LOG S: -1.75
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 3