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

• ChemBase编号: 398691
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: n1c(N2CCC(NCc3cc4c(OCCC4)cc3)CC2)cc(nc1N)C
• Canonical SMILES: Cc1cc(nc(n1)N)N1CCC(CC1)NCc1ccc2c(c1)CCCO2
• InChI: InChI=1S/C20H27N5O/c1-14-11-19(24-20(21)23-14)25-8-6-17(7-9-25)22-13-15-4-5-18-16(12-15)3-2-10-26-18/h4-5,11-12,17,22H,2-3,6-10,13H2,1H3,(H2,21,23,24)
• InChIKey: BEWYHSCKUVHMNO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 76.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 17.022633
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.6091533
• LogD (pH = 7.4): -0.52055645
• Log P: 2.4284842
• 摩尔折射率: 105.8451 cm^3
• 极化性: 39.409325 Å^3

Provided by Chembridge

• 极化表面积: 76.3 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 2
• Log P: 3.01
• LOG S: -3.34