2-amino-N-{1,9-dioxaspiro[5.5]undecan-4-yl}-4-phenylpyrimidine-5-carboxamide

• ChemBase编号: 701664
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: c1(C(=O)NC2CC3(OCC2)CCOCC3)c(nc(nc1)N)c1ccccc1
• Canonical SMILES: Nc1ncc(c(n1)c1ccccc1)C(=O)NC1CCOC2(C1)CCOCC2
• InChI: InChI=1S/C20H24N4O3/c21-19-22-13-16(17(24-19)14-4-2-1-3-5-14)18(25)23-15-6-9-27-20(12-15)7-10-26-11-8-20/h1-5,13,15H,6-12H2,(H,23,25)(H2,21,22,24)
• InChIKey: UNRGORRVQOAQFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-{1,9-dioxaspiro[5.5]undecan-4-yl}-4-phenylpyrimidine-5-carboxamide
• IUPAC传统名: 2-amino-N-{1,9-dioxaspiro[5.5]undecan-4-yl}-4-phenylpyrimidine-5-carboxamide
• 别名: 2-amino-N-1,9-dioxaspiro[5.5]undec-4-yl-4-phenylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.632474
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.8518722
• LogD (pH = 7.4): 0.85311264
• Log P: 0.8531285
• 摩尔折射率: 102.9486 cm^3
• 极化性: 39.967537 Å^3
• 极化表面积: 99.36 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.08
• LOG S: -3.48
• 极化表面积: 99.36 Å^2
• 可自由旋转的化学键: 3