1-(2-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}pyrimidin-4-yl)pyrrolidin-3-ol

• ChemBase编号: 537044
• 分子式: C19H26N6O
• 平均质量: 354.44934
• 单一同位素质量: 354.21680948
• SMILES: n1c(N2CCN(Cc3ncccc3C)CC2)nccc1N1CC(CC1)O
• Canonical SMILES: OC1CCN(C1)c1ccnc(n1)N1CCN(CC1)Cc1ncccc1C
• InChI: InChI=1S/C19H26N6O/c1-15-3-2-6-20-17(15)14-23-9-11-24(12-10-23)19-21-7-4-18(22-19)25-8-5-16(26)13-25/h2-4,6-7,16,26H,5,8-14H2,1H3
• InChIKey: IVMYDYFUIGYNAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}pyrimidin-4-yl)pyrrolidin-3-ol
• IUPAC传统名: 1-(2-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}pyrimidin-4-yl)pyrrolidin-3-ol
• 别名: 1-(2-{4-[(3-methyl-2-pyridinyl)methyl]-1-piperazinyl}-4-pyrimidinyl)-3-pyrrolidinol

理论计算性质

Provided by Chembridge

• Log P: 0.73
• LOG S: -0.1
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1

JChem

• 摩尔折射率: 103.7227 cm^3
• 极化性: 38.53636 Å^3
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.829905
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.20771039
• LogD (pH = 7.4): 1.6830571
• Log P: 1.7459801