N-{1,9-dioxaspiro[5.5]undecan-4-yl}-4-methyl-2-(piperidin-1-yl)pyrimidine-5-carboxamide

• ChemBase编号: 824913
• 分子式: C20H30N4O3
• 平均质量: 374.4772
• 单一同位素质量: 374.23179084
• SMILES: c1(nc(c(C(=O)NC2CC3(OCC2)CCOCC3)cn1)C)N1CCCCC1
• Canonical SMILES: O=C(c1cnc(nc1C)N1CCCCC1)NC1CCOC2(C1)CCOCC2
• InChI: InChI=1S/C20H30N4O3/c1-15-17(14-21-19(22-15)24-8-3-2-4-9-24)18(25)23-16-5-10-27-20(13-16)6-11-26-12-7-20/h14,16H,2-13H2,1H3,(H,23,25)
• InChIKey: VMIVVJCWVPJUDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1,9-dioxaspiro[5.5]undecan-4-yl}-4-methyl-2-(piperidin-1-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-{1,9-dioxaspiro[5.5]undecan-4-yl}-4-methyl-2-(piperidin-1-yl)pyrimidine-5-carboxamide
• 别名: N-1,9-dioxaspiro[5.5]undec-4-yl-4-methyl-2-piperidin-1-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.19779
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.7379124
• LogD (pH = 7.4): 0.7387482
• Log P: 0.7387589
• 摩尔折射率: 104.6461 cm^3
• 极化性: 39.294155 Å^3
• 极化表面积: 76.58 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: 1
• Log P: 2.23
• LOG S: -4.58
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 3