1-[3-(cyclopentyloxy)phenyl]-3-[1-(pyrazin-2-yl)propan-2-yl]urea

• ChemBase编号: 662849
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: C(=O)(Nc1cc(OC2CCCC2)ccc1)NC(Cc1nccnc1)C
• Canonical SMILES: CC(Cc1cnccn1)NC(=O)Nc1cccc(c1)OC1CCCC1
• InChI: InChI=1S/C19H24N4O2/c1-14(11-16-13-20-9-10-21-16)22-19(24)23-15-5-4-8-18(12-15)25-17-6-2-3-7-17/h4-5,8-10,12-14,17H,2-3,6-7,11H2,1H3,(H2,22,23,24)
• InChIKey: QUHYLGYJDSZLME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(cyclopentyloxy)phenyl]-3-[1-(pyrazin-2-yl)propan-2-yl]urea
• IUPAC传统名: 1-[3-(cyclopentyloxy)phenyl]-3-[1-(pyrazin-2-yl)propan-2-yl]urea
• 别名: N-[3-(cyclopentyloxy)phenyl]-N'-(1-methyl-2-pyrazin-2-ylethyl)urea

理论计算性质

JChem

• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.135504
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.322301
• LogD (pH = 7.4): 2.3223045
• Log P: 2.3223052
• 摩尔折射率: 96.2656 cm^3
• 极化性: 36.98237 Å^3

Provided by Chembridge

• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 2
• Log P: 2.86
• LOG S: -4.12