1-(3,4-dimethylphenyl)-3-[1-(pyrimidin-2-yl)piperidin-3-yl]urea

• ChemBase编号: 490291
• 分子式: C18H23N5O
• 平均质量: 325.40812
• 单一同位素质量: 325.19026038
• SMILES: N1(c2ncccn2)CC(NC(=O)Nc2cc(c(cc2)C)C)CCC1
• Canonical SMILES: O=C(Nc1ccc(c(c1)C)C)NC1CCCN(C1)c1ncccn1
• InChI: InChI=1S/C18H23N5O/c1-13-6-7-15(11-14(13)2)21-18(24)22-16-5-3-10-23(12-16)17-19-8-4-9-20-17/h4,6-9,11,16H,3,5,10,12H2,1-2H3,(H2,21,22,24)
• InChIKey: QQDKEZARHFKFET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,4-dimethylphenyl)-3-[1-(pyrimidin-2-yl)piperidin-3-yl]urea
• IUPAC传统名: 1-(3,4-dimethylphenyl)-3-[1-(pyrimidin-2-yl)piperidin-3-yl]urea
• 别名: N-(3,4-dimethylphenyl)-N'-[1-(2-pyrimidinyl)-3-piperidinyl]urea

理论计算性质

JChem

• Acid pKa: 13.943502
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.2563634
• LogD (pH = 7.4): 3.258507
• Log P: 3.2585344
• 摩尔折射率: 96.9159 cm^3
• 极化性: 35.454132 Å^3
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.42
• LOG S: -4.49
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 3