N,N-dimethyl-4-({2-[2-(3-methylphenyl)pyrimidin-5-yl]-1H-imidazol-1-yl}methyl)oxan-4-amine

• ChemBase编号: 703412
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: n1(c(c2cnc(nc2)c2cc(ccc2)C)ncc1)CC1(N(C)C)CCOCC1
• Canonical SMILES: Cc1cccc(c1)c1ncc(cn1)c1nccn1CC1(CCOCC1)N(C)C
• InChI: InChI=1S/C22H27N5O/c1-17-5-4-6-18(13-17)20-24-14-19(15-25-20)21-23-9-10-27(21)16-22(26(2)3)7-11-28-12-8-22/h4-6,9-10,13-15H,7-8,11-12,16H2,1-3H3
• InChIKey: GQHGPGQIEZGJSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-4-({2-[2-(3-methylphenyl)pyrimidin-5-yl]-1H-imidazol-1-yl}methyl)oxan-4-amine
• IUPAC传统名: N,N-dimethyl-4-({2-[2-(3-methylphenyl)pyrimidin-5-yl]imidazol-1-yl}methyl)oxan-4-amine
• 别名: N,N-dimethyl-4-({2-[2-(3-methylphenyl)pyrimidin-5-yl]-1H-imidazol-1-yl}methyl)tetrahydro-2H-pyran-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.1379242
• LogD (pH = 7.4): 0.33849013
• Log P: 2.7491264
• 摩尔折射率: 132.5119 cm^3
• 极化性: 43.831715 Å^3
• 极化表面积: 56.07 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: 5
• 质子供体: 0
• Log P: 2.35
• LOG S: -2.95
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 5