1-(2-methoxypyridin-3-yl)-3-methyl-3-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]urea

• ChemBase编号: 783039
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: C(=O)(Nc1c(nccc1)OC)N(CC1N(Cc2c(C1)cccc2)C)C
• Canonical SMILES: COc1ncccc1NC(=O)N(CC1Cc2ccccc2CN1C)C
• InChI: InChI=1S/C19H24N4O2/c1-22-12-15-8-5-4-7-14(15)11-16(22)13-23(2)19(24)21-17-9-6-10-20-18(17)25-3/h4-10,16H,11-13H2,1-3H3,(H,21,24)
• InChIKey: XNFFREYHMXIMKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxypyridin-3-yl)-3-methyl-3-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]urea
• IUPAC传统名: 1-(2-methoxypyridin-3-yl)-3-methyl-3-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]urea
• 别名: N'-(2-methoxypyridin-3-yl)-N-methyl-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 11.071507
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.1491498
• LogD (pH = 7.4): 1.8702259
• Log P: 2.3866498
• 摩尔折射率: 99.6224 cm^3
• 极化性: 37.56201 Å^3
• 极化表面积: 57.7 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: 4
• 质子供体: 1
• Log P: 2.49
• LOG S: -3.81
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 4