6-{3,9-diazaspiro[5.5]undecan-3-yl}-2-(morpholin-4-yl)pyrimidin-4-amine

• ChemBase编号: 421079
• 分子式: C17H28N6O
• 平均质量: 332.44382
• 单一同位素质量: 332.23245955
• SMILES: c1(nc(N2CCC3(CC2)CCNCC3)cc(n1)N)N1CCOCC1
• Canonical SMILES: Nc1cc(nc(n1)N1CCOCC1)N1CCC2(CC1)CCNCC2
• InChI: InChI=1S/C17H28N6O/c18-14-13-15(21-16(20-14)23-9-11-24-12-10-23)22-7-3-17(4-8-22)1-5-19-6-2-17/h13,19H,1-12H2,(H2,18,20,21)
• InChIKey: WXKZJSAUDHKKQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{3,9-diazaspiro[5.5]undecan-3-yl}-2-(morpholin-4-yl)pyrimidin-4-amine
• IUPAC传统名: 6-{3,9-diazaspiro[5.5]undecan-3-yl}-2-(morpholin-4-yl)pyrimidin-4-amine
• 别名: 6-(3,9-diazaspiro[5.5]undec-3-yl)-2-morpholin-4-ylpyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.0441947
• LogD (pH = 7.4): -1.4603314
• Log P: 1.3835859
• 摩尔折射率: 98.3233 cm^3
• 极化性: 35.931572 Å^3
• 极化表面积: 79.54 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: 1.8
• LOG S: -2.15
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 2