N-methyl-2-{2-methyl-2,8-diazaspiro[4.5]decan-8-yl}pyrimidin-4-amine

• ChemBase编号: 836393
• 分子式: C14H23N5
• 平均质量: 261.36592
• 单一同位素质量: 261.19534576
• SMILES: n1c(N2CCC3(CN(CC3)C)CC2)nccc1NC
• Canonical SMILES: CNc1ccnc(n1)N1CCC2(CC1)CCN(C2)C
• InChI: InChI=1S/C14H23N5/c1-15-12-3-7-16-13(17-12)19-9-5-14(6-10-19)4-8-18(2)11-14/h3,7H,4-6,8-11H2,1-2H3,(H,15,16,17)
• InChIKey: QJWUSBAECMGWJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-{2-methyl-2,8-diazaspiro[4.5]decan-8-yl}pyrimidin-4-amine
• IUPAC传统名: N-methyl-2-{2-methyl-2,8-diazaspiro[4.5]decan-8-yl}pyrimidin-4-amine
• 别名: N-methyl-2-(2-methyl-2,8-diazaspiro[4.5]dec-8-yl)pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.2542102
• LogD (pH = 7.4): -1.0107359
• Log P: 1.2956759
• 摩尔折射率: 80.5398 cm^3
• 极化性: 29.296577 Å^3
• 极化表面积: 44.29 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: 3
• 质子供体: 1
• Log P: 1.89
• LOG S: -1.71
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 2