4-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-6-(pyrrolidin-1-yl)pyrimidin-2-amine

• ChemBase编号: 319119
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: n1c(cc(nc1N)CC1Cc2c(OC1)c(OC)ccc2)N1CCCC1
• Canonical SMILES: COc1cccc2c1OCC(C2)Cc1cc(nc(n1)N)N1CCCC1
• InChI: InChI=1S/C19H24N4O2/c1-24-16-6-4-5-14-9-13(12-25-18(14)16)10-15-11-17(22-19(20)21-15)23-7-2-3-8-23/h4-6,11,13H,2-3,7-10,12H2,1H3,(H2,20,21,22)
• InChIKey: CHMCVBIVHWGBOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-6-(pyrrolidin-1-yl)pyrimidin-2-amine
• IUPAC传统名: 4-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-6-(pyrrolidin-1-yl)pyrimidin-2-amine
• 别名: 4-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-6-pyrrolidin-1-ylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.98052
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2226089
• LogD (pH = 7.4): 2.4879525
• Log P: 2.9942706
• 摩尔折射率: 99.2326 cm^3
• 极化性: 36.727135 Å^3
• 极化表面积: 73.5 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: 1
• Log P: 3.16
• LOG S: -4.38
• 极化表面积: 73.5 Å^2
• 可自由旋转的化学键: 4