1-(3-{4-[hydroxy(pyridin-2-yl)methyl]piperidin-1-yl}-3-oxopropyl)-4,6-dimethyl-1,2-dihydropyrimidin-2-one

• ChemBase编号: 719388
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: c1(=O)n(c(cc(n1)C)C)CCC(=O)N1CCC(C(c2ncccc2)O)CC1
• Canonical SMILES: O=C(N1CCC(CC1)C(c1ccccn1)O)CCn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C20H26N4O3/c1-14-13-15(2)24(20(27)22-14)12-8-18(25)23-10-6-16(7-11-23)19(26)17-5-3-4-9-21-17/h3-5,9,13,16,19,26H,6-8,10-12H2,1-2H3
• InChIKey: HITUSNBUHAZUEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{4-[hydroxy(pyridin-2-yl)methyl]piperidin-1-yl}-3-oxopropyl)-4,6-dimethyl-1,2-dihydropyrimidin-2-one
• IUPAC传统名: 1-(3-{4-[hydroxy(pyridin-2-yl)methyl]piperidin-1-yl}-3-oxopropyl)-4,6-dimethylpyrimidin-2-one
• 别名: 1-(3-{4-[hydroxy(pyridin-2-yl)methyl]piperidin-1-yl}-3-oxopropyl)-4,6-dimethylpyrimidin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.5520115
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.07965254
• LogD (pH = 7.4): -0.030948646
• Log P: -0.030287793
• 摩尔折射率: 102.8918 cm^3
• 极化性: 39.132698 Å^3
• 极化表面积: 86.1 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: 1
• Log P: -0.66
• LOG S: -1.35
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 5