1-{[4-(dimethylamino)oxan-4-yl]methyl}-3-(isoquinolin-5-yl)urea

• ChemBase编号: 446770
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: C(=O)(Nc1c2c(cncc2)ccc1)NCC1(N(C)C)CCOCC1
• Canonical SMILES: O=C(Nc1cccc2c1ccnc2)NCC1(CCOCC1)N(C)C
• InChI: InChI=1S/C18H24N4O2/c1-22(2)18(7-10-24-11-8-18)13-20-17(23)21-16-5-3-4-14-12-19-9-6-15(14)16/h3-6,9,12H,7-8,10-11,13H2,1-2H3,(H2,20,21,23)
• InChIKey: JELQTGJFZUGUDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[4-(dimethylamino)oxan-4-yl]methyl}-3-(isoquinolin-5-yl)urea
• IUPAC传统名: 1-{[4-(dimethylamino)oxan-4-yl]methyl}-3-(isoquinolin-5-yl)urea
• 别名: N-{[4-(dimethylamino)tetrahydro-2H-pyran-4-yl]methyl}-N'-isoquinolin-5-ylurea

理论计算性质

JChem

• Acid pKa: 12.87193
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.5308216
• LogD (pH = 7.4): -0.932597
• Log P: 0.7764904
• 摩尔折射率: 95.1719 cm^3
• 极化性: 37.337936 Å^3
• 极化表面积: 66.49 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: 2
• Log P: 1.14
• LOG S: -2.57
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 4