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

• ChemBase编号: 634287
• 分子式: C21H30N6
• 平均质量: 366.5031
• 单一同位素质量: 366.25319499
• SMILES: c1(ncc(CN2C3(CCN(c4nc(ccc4)C)CC3)CCC2)cn1)N(C)C
• Canonical SMILES: Cc1cccc(n1)N1CCC2(CC1)CCCN2Cc1cnc(nc1)N(C)C
• InChI: InChI=1S/C21H30N6/c1-17-6-4-7-19(24-17)26-12-9-21(10-13-26)8-5-11-27(21)16-18-14-22-20(23-15-18)25(2)3/h4,6-7,14-15H,5,8-13,16H2,1-3H3
• InChIKey: LJNTUXGLVLMJHC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.8038511
• LogD (pH = 7.4): 1.0858285
• Log P: 2.5336099
• 摩尔折射率: 111.7679 cm^3
• 极化性: 41.603775 Å^3
• 极化表面积: 48.39 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: 4
• 质子供体: 0
• Log P: 2.64
• LOG S: -3.12
• 极化表面积: 48.39 Å^2
• 可自由旋转的化学键: 4