2-[2-(methylamino)pyrimidine-5-carbonyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 862063
• 分子式: C14H19N5O2
• 平均质量: 289.33296
• 单一同位素质量: 289.15387487
• SMILES: N1(C(=O)c2cnc(nc2)NC)CC2(C(=O)NCCC2)CC1
• Canonical SMILES: CNc1ncc(cn1)C(=O)N1CCC2(C1)CCCNC2=O
• InChI: InChI=1S/C14H19N5O2/c1-15-13-17-7-10(8-18-13)11(20)19-6-4-14(9-19)3-2-5-16-12(14)21/h7-8H,2-6,9H2,1H3,(H,16,21)(H,15,17,18)
• InChIKey: XHZBBWDHCOGUGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(methylamino)pyrimidine-5-carbonyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-[2-(methylamino)pyrimidine-5-carbonyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-{[2-(methylamino)-5-pyrimidinyl]carbonyl}-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 13.569536
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.77256894
• LogD (pH = 7.4): -0.77247643
• Log P: -0.772475
• 摩尔折射率: 79.4501 cm^3
• 极化性: 28.907919 Å^3
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -2.55
• LOG S: -0.44
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 2