1-(2-{1-[(1-ethyl-1H-imidazol-2-yl)methyl]-1,2,3,6-tetrahydropyridin-4-yl}ethyl)-3,3-dimethylurea

• ChemBase编号: 775788
• 分子式: C16H27N5O
• 平均质量: 305.41848
• 单一同位素质量: 305.22156051
• SMILES: c1(n(ccn1)CC)CN1CC=C(CC1)CCNC(=O)N(C)C
• Canonical SMILES: CCn1ccnc1CN1CCC(=CC1)CCNC(=O)N(C)C
• InChI: InChI=1S/C16H27N5O/c1-4-21-12-9-17-15(21)13-20-10-6-14(7-11-20)5-8-18-16(22)19(2)3/h6,9,12H,4-5,7-8,10-11,13H2,1-3H3,(H,18,22)
• InChIKey: ASDOCQJYFOIVEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{1-[(1-ethyl-1H-imidazol-2-yl)methyl]-1,2,3,6-tetrahydropyridin-4-yl}ethyl)-3,3-dimethylurea
• IUPAC传统名: 1-(2-{1-[(1-ethylimidazol-2-yl)methyl]-3,6-dihydro-2H-pyridin-4-yl}ethyl)-3,3-dimethylurea
• 别名: N'-(2-{1-[(1-ethyl-1H-imidazol-2-yl)methyl]-1,2,3,6-tetrahydropyridin-4-yl}ethyl)-N,N-dimethylurea

理论计算性质

JChem

• Acid pKa: 15.177231
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2725922
• LogD (pH = 7.4): 0.015698496
• Log P: 0.1711977
• 摩尔折射率: 90.0155 cm^3
• 极化性: 33.900562 Å^3
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.35
• LOG S: -1.73
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 6