1-[4-(aminomethyl)phenyl]-3-[(1-methyl-1H-imidazol-2-yl)methyl]-3-(propan-2-yl)urea

• ChemBase编号: 410983
• 分子式: C16H23N5O
• 平均质量: 301.38672
• 单一同位素质量: 301.19026038
• SMILES: C(=O)(N(Cc1n(ccn1)C)C(C)C)Nc1ccc(cc1)CN
• Canonical SMILES: NCc1ccc(cc1)NC(=O)N(C(C)C)Cc1nccn1C
• InChI: InChI=1S/C16H23N5O/c1-12(2)21(11-15-18-8-9-20(15)3)16(22)19-14-6-4-13(10-17)5-7-14/h4-9,12H,10-11,17H2,1-3H3,(H,19,22)
• InChIKey: ROCGWHYKYIEKBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(aminomethyl)phenyl]-3-[(1-methyl-1H-imidazol-2-yl)methyl]-3-(propan-2-yl)urea
• IUPAC传统名: 1-[4-(aminomethyl)phenyl]-3-isopropyl-3-[(1-methylimidazol-2-yl)methyl]urea
• 别名: N'-[4-(aminomethyl)phenyl]-N-isopropyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 13.336711
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.4062269
• LogD (pH = 7.4): -0.91424114
• Log P: 1.1267598
• 摩尔折射率: 88.823 cm^3
• 极化性: 33.397488 Å^3
• 极化表面积: 76.18 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.52
• LOG S: -1.84
• 极化表面积: 76.18 Å^2
• 可自由旋转的化学键: 5