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

• ChemBase编号: 652899
• 分子式: C18H23N5O
• 平均质量: 325.40812
• 单一同位素质量: 325.19026038
• SMILES: n1c(cc(c2c3c(cc(c2)C)CC(O3)CN)nc1N)N1CCCC1
• Canonical SMILES: NCC1Oc2c(C1)cc(cc2c1nc(N)nc(c1)N1CCCC1)C
• InChI: InChI=1S/C18H23N5O/c1-11-6-12-8-13(10-19)24-17(12)14(7-11)15-9-16(22-18(20)21-15)23-4-2-3-5-23/h6-7,9,13H,2-5,8,10,19H2,1H3,(H2,20,21,22)
• InChIKey: XXKHSVIORHMGHB-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-(pyrrolidin-1-yl)pyrimidin-2-amine
• IUPAC传统名: 4-[2-(aminomethyl)-5-methyl-2,3-dihydro-1-benzofuran-7-yl]-6-(pyrrolidin-1-yl)pyrimidin-2-amine
• 别名: 4-[2-(aminomethyl)-5-methyl-2,3-dihydro-1-benzofuran-7-yl]-6-pyrrolidin-1-ylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.671436
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.9738004
• LogD (pH = 7.4): 0.79632
• Log P: 2.6993918
• 摩尔折射率: 96.85 cm^3
• 极化性: 37.09209 Å^3
• 极化表面积: 90.29 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: 4
• 质子供体: 2
• Log P: 1.76
• LOG S: -2.07
• 极化表面积: 90.29 Å^2
• 可自由旋转的化学键: 3