N-ethyl-5-{[8-(6-methylpyridin-2-yl)-1,8-diazaspiro[4.5]decan-1-yl]methyl}pyrimidin-2-amine

• ChemBase编号: 323111
• 分子式: C21H30N6
• 平均质量: 366.5031
• 单一同位素质量: 366.25319499
• SMILES: N1(C2(CCN(c3nc(ccc3)C)CC2)CCC1)Cc1cnc(nc1)NCC
• Canonical SMILES: CCNc1ncc(cn1)CN1CCCC21CCN(CC2)c1cccc(n1)C
• InChI: InChI=1S/C21H30N6/c1-3-22-20-23-14-18(15-24-20)16-27-11-5-8-21(27)9-12-26(13-10-21)19-7-4-6-17(2)25-19/h4,6-7,14-15H,3,5,8-13,16H2,1-2H3,(H,22,23,24)
• InChIKey: KVEHSUGYANYCLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-5-{[8-(6-methylpyridin-2-yl)-1,8-diazaspiro[4.5]decan-1-yl]methyl}pyrimidin-2-amine
• IUPAC传统名: N-ethyl-5-{[8-(6-methylpyridin-2-yl)-1,8-diazaspiro[4.5]decan-1-yl]methyl}pyrimidin-2-amine
• 别名: N-ethyl-5-{[8-(6-methyl-2-pyridinyl)-1,8-diazaspiro[4.5]dec-1-yl]methyl}-2-pyrimidinamine

理论计算性质

JChem

• 极化表面积: 57.18 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 16.006985
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.0854669
• LogD (pH = 7.4): 0.803134
• Log P: 2.2551522
• 摩尔折射率: 112.2817 cm^3
• 极化性: 41.604073 Å^3

Provided by Chembridge

• 极化表面积: 57.18 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 2.32
• LOG S: -2.85