2-{4-[4-(3-hydroxypyrrolidin-1-yl)pyrimidin-2-yl]piperazin-1-yl}pyridine-3-carboxamide

• ChemBase编号: 699986
• 分子式: C18H23N7O2
• 平均质量: 369.42092
• 单一同位素质量: 369.19132301
• SMILES: n1c(N2CCN(c3c(C(=O)N)cccn3)CC2)nccc1N1CC(CC1)O
• Canonical SMILES: OC1CCN(C1)c1ccnc(n1)N1CCN(CC1)c1ncccc1C(=O)N
• InChI: InChI=1S/C18H23N7O2/c19-16(27)14-2-1-5-20-17(14)23-8-10-24(11-9-23)18-21-6-3-15(22-18)25-7-4-13(26)12-25/h1-3,5-6,13,26H,4,7-12H2,(H2,19,27)
• InChIKey: PIPVSTLNFRFLSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[4-(3-hydroxypyrrolidin-1-yl)pyrimidin-2-yl]piperazin-1-yl}pyridine-3-carboxamide
• IUPAC传统名: 2-{4-[4-(3-hydroxypyrrolidin-1-yl)pyrimidin-2-yl]piperazin-1-yl}pyridine-3-carboxamide
• 别名: 2-{4-[4-(3-hydroxypyrrolidin-1-yl)pyrimidin-2-yl]piperazin-1-yl}nicotinamide

理论计算性质

JChem

• Acid pKa: 13.708731
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -0.51812476
• LogD (pH = 7.4): 0.6515196
• Log P: 0.76283175
• 摩尔折射率: 104.4815 cm^3
• 极化性: 37.437138 Å^3
• 极化表面积: 111.71 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: 5
• 质子供体: 2
• Log P: 0.22
• LOG S: -3.39
• 极化表面积: 111.71 Å^2
• 可自由旋转的化学键: 4