3-(2-methyl-1H-1,3-benzodiazol-6-yl)-1-[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]urea

• ChemBase编号: 675780
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: n1c([nH]c2c1ccc(c2)NC(=O)NCCN1Cc2c(CC1)cccc2)C
• Canonical SMILES: O=C(Nc1ccc2c(c1)[nH]c(n2)C)NCCN1CCc2c(C1)cccc2
• InChI: InChI=1S/C20H23N5O/c1-14-22-18-7-6-17(12-19(18)23-14)24-20(26)21-9-11-25-10-8-15-4-2-3-5-16(15)13-25/h2-7,12H,8-11,13H2,1H3,(H,22,23)(H2,21,24,26)
• InChIKey: RYGBFUKIRZCHGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methyl-1H-1,3-benzodiazol-6-yl)-1-[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]urea
• IUPAC传统名: 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-(2-methyl-3H-1,3-benzodiazol-5-yl)urea
• 别名: N-[2-(3,4-dihydroisoquinolin-2(1H)-yl)ethyl]-N'-(2-methyl-1H-benzimidazol-6-yl)urea

理论计算性质

JChem

• Acid pKa: 12.374924
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.668534
• LogD (pH = 7.4): 1.7942915
• Log P: 2.2934158
• 摩尔折射率: 103.7869 cm^3
• 极化性: 40.112934 Å^3
• 极化表面积: 73.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.68
• LOG S: -4.04
• 极化表面积: 73.05 Å^2
• 可自由旋转的化学键: 4