2-ethyl-N-{1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl}pyrimidine-5-carboxamide

• ChemBase编号: 852195
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: C12(C(C3CN(C1)CCN(C2)C3)NC(=O)c1cnc(nc1)CC)c1ccccc1
• Canonical SMILES: CCc1ncc(cn1)C(=O)NC1C2CN3CC1(CN(C2)CC3)c1ccccc1
• InChI: InChI=1S/C22H27N5O/c1-2-19-23-10-16(11-24-19)21(28)25-20-17-12-26-8-9-27(13-17)15-22(20,14-26)18-6-4-3-5-7-18/h3-7,10-11,17,20H,2,8-9,12-15H2,1H3,(H,25,28)
• InChIKey: KEJNHHTVCOHFSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-N-{1-phenyl-3,6-diazatricyclo[4.3.1.1^3,^8]undecan-9-yl}pyrimidine-5-carboxamide
• IUPAC传统名: 2-ethyl-N-{1-phenyl-3,6-diazatricyclo[4.3.1.1^3,^8]undecan-9-yl}pyrimidine-5-carboxamide
• 别名: 2-ethyl-N-(1-phenyl-3,6-diazatricyclo[4.3.1.1~3,8~]undec-9-yl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.29114
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4793919
• LogD (pH = 7.4): 0.32165623
• Log P: 1.4549283
• 摩尔折射率: 109.5096 cm^3
• 极化性: 42.0152 Å^3
• 极化表面积: 61.36 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: 5
• 质子供体: 1
• Log P: 0.92
• LOG S: -2.74
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 4