4-(1H-imidazol-1-ylmethyl)-1-[2-(pyridin-3-yl)pyrimidine-5-carbonyl]piperidin-4-ol

• ChemBase编号: 424307
• 分子式: C19H20N6O2
• 平均质量: 364.4011
• 单一同位素质量: 364.16477391
• SMILES: C(=O)(N1CCC(CC1)(Cn1cncc1)O)c1cnc(nc1)c1cnccc1
• Canonical SMILES: O=C(c1cnc(nc1)c1cccnc1)N1CCC(CC1)(O)Cn1cncc1
• InChI: InChI=1S/C19H20N6O2/c26-18(16-11-22-17(23-12-16)15-2-1-5-20-10-15)25-7-3-19(27,4-8-25)13-24-9-6-21-14-24/h1-2,5-6,9-12,14,27H,3-4,7-8,13H2
• InChIKey: RTIHVRHZVBNQPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-imidazol-1-ylmethyl)-1-[2-(pyridin-3-yl)pyrimidine-5-carbonyl]piperidin-4-ol
• IUPAC传统名: 4-(imidazol-1-ylmethyl)-1-[2-(pyridin-3-yl)pyrimidine-5-carbonyl]piperidin-4-ol
• 别名: 4-(1H-imidazol-1-ylmethyl)-1-{[2-(3-pyridinyl)-5-pyrimidinyl]carbonyl}-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.251577
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.2510239
• LogD (pH = 7.4): -0.6687624
• Log P: -0.5958262
• 摩尔折射率: 110.4027 cm^3
• 极化性: 38.04245 Å^3
• 极化表面积: 97.03 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: 6
• 质子供体: 1
• Log P: -1.13
• LOG S: -2.2
• 极化表面积: 97.03 Å^2
• 可自由旋转的化学键: 4