4-hydroxy-2-phenyl-N-[4-(pyrrolidin-1-yl)butyl]pyrimidine-5-carboxamide

• ChemBase编号: 456921
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: n1c(c(C(=O)NCCCCN2CCCC2)cnc1c1ccccc1)O
• Canonical SMILES: O=C(c1cnc(nc1O)c1ccccc1)NCCCCN1CCCC1
• InChI: InChI=1S/C19H24N4O2/c24-18(20-10-4-5-11-23-12-6-7-13-23)16-14-21-17(22-19(16)25)15-8-2-1-3-9-15/h1-3,8-9,14H,4-7,10-13H2,(H,20,24)(H,21,22,25)
• InChIKey: MTUFNMLLTPNJKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-2-phenyl-N-[4-(pyrrolidin-1-yl)butyl]pyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-2-phenyl-N-[4-(pyrrolidin-1-yl)butyl]pyrimidine-5-carboxamide
• 别名: 4-hydroxy-2-phenyl-N-(4-pyrrolidin-1-ylbutyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.838418
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.22720149
• LogD (pH = 7.4): 0.93004
• Log P: 3.0505474
• 摩尔折射率: 109.473 cm^3
• 极化性: 37.78886 Å^3
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.67
• LOG S: -3.96
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 7