4-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-6-(pyrrolidin-1-yl)pyrimidin-2-amine

• ChemBase编号: 714425
• 分子式: C18H22N4O
• 平均质量: 310.39348
• 单一同位素质量: 310.17936134
• SMILES: n1c(cc(nc1N)CC1Cc2c(OC1)cccc2)N1CCCC1
• Canonical SMILES: Nc1nc(CC2COc3c(C2)cccc3)cc(n1)N1CCCC1
• InChI: InChI=1S/C18H22N4O/c19-18-20-15(11-17(21-18)22-7-3-4-8-22)10-13-9-14-5-1-2-6-16(14)23-12-13/h1-2,5-6,11,13H,3-4,7-10,12H2,(H2,19,20,21)
• InChIKey: AGCGNQPHVHUMCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-6-(pyrrolidin-1-yl)pyrimidin-2-amine
• IUPAC传统名: 4-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-6-(pyrrolidin-1-yl)pyrimidin-2-amine
• 别名: 4-(3,4-dihydro-2H-chromen-3-ylmethyl)-6-pyrrolidin-1-ylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.98052
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.38028
• LogD (pH = 7.4): 2.6456237
• Log P: 3.1519418
• 摩尔折射率: 92.7694 cm^3
• 极化性: 34.20269 Å^3
• 极化表面积: 64.27 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: 3
• 质子供体: 1
• Log P: 3.34
• LOG S: -4.32
• 极化表面积: 64.27 Å^2
• 可自由旋转的化学键: 3