1-(2-{[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]amino}pyrimidin-4-yl)piperidin-4-ol

• ChemBase编号: 770512
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: n1c(N2CCC(CC2)O)ccnc1NCC1Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCC(C2)CNc1nccc(n1)N1CCC(CC1)O
• InChI: InChI=1S/C20H26N4O3/c1-26-17-4-2-3-15-11-14(13-27-19(15)17)12-22-20-21-8-5-18(23-20)24-9-6-16(25)7-10-24/h2-5,8,14,16,25H,6-7,9-13H2,1H3,(H,21,22,23)
• InChIKey: FZBDIWQGWKQBIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]amino}pyrimidin-4-yl)piperidin-4-ol
• IUPAC传统名: 1-(2-{[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]amino}pyrimidin-4-yl)piperidin-4-ol
• 别名: 1-(2-{[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]amino}pyrimidin-4-yl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 15.087331
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.6047455
• LogD (pH = 7.4): 1.6784934
• Log P: 1.8526491
• 摩尔折射率: 106.2637 cm^3
• 极化性: 39.278366 Å^3
• 极化表面积: 79.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.61
• LOG S: -3.28
• 极化表面积: 79.74 Å^2
• 可自由旋转的化学键: 5