4-{4-[(3,4-dihydro-2H-1-benzopyran-3-yl)amino]piperidin-1-yl}-6-methylpyrimidin-2-amine

• ChemBase编号: 567513
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: n1c(N2CCC(NC3Cc4c(OC3)cccc4)CC2)cc(nc1N)C
• Canonical SMILES: Cc1cc(nc(n1)N)N1CCC(CC1)NC1COc2c(C1)cccc2
• InChI: InChI=1S/C19H25N5O/c1-13-10-18(23-19(20)21-13)24-8-6-15(7-9-24)22-16-11-14-4-2-3-5-17(14)25-12-16/h2-5,10,15-16,22H,6-9,11-12H2,1H3,(H2,20,21,23)
• InChIKey: SDPAKNBZQNJGBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(3,4-dihydro-2H-1-benzopyran-3-yl)amino]piperidin-1-yl}-6-methylpyrimidin-2-amine
• IUPAC传统名: 4-[4-(3,4-dihydro-2H-1-benzopyran-3-ylamino)piperidin-1-yl]-6-methylpyrimidin-2-amine
• 别名: 4-[4-(3,4-dihydro-2H-chromen-3-ylamino)piperidin-1-yl]-6-methylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 17.022633
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.9016173
• LogD (pH = 7.4): -0.7112645
• Log P: 2.1209304
• 摩尔折射率: 100.3907 cm^3
• 极化性: 37.571327 Å^3
• 极化表面积: 76.3 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: 2.39
• LOG S: -2.71
• 极化表面积: 76.3 Å^2
• 可自由旋转的化学键: 3