6-{1-methyl-3-phenyl-1,8-diazaspiro[4.5]decan-8-yl}pyrimidin-4-amine

• ChemBase编号: 630836
• 分子式: C19H25N5
• 平均质量: 323.4353
• 单一同位素质量: 323.21099583
• SMILES: C12(N(CC(C1)c1ccccc1)C)CCN(c1cc(ncn1)N)CC2
• Canonical SMILES: Nc1ncnc(c1)N1CCC2(CC1)CC(CN2C)c1ccccc1
• InChI: InChI=1S/C19H25N5/c1-23-13-16(15-5-3-2-4-6-15)12-19(23)7-9-24(10-8-19)18-11-17(20)21-14-22-18/h2-6,11,14,16H,7-10,12-13H2,1H3,(H2,20,21,22)
• InChIKey: AEAJZWQGKNBXTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{1-methyl-3-phenyl-1,8-diazaspiro[4.5]decan-8-yl}pyrimidin-4-amine
• IUPAC传统名: 6-{1-methyl-3-phenyl-1,8-diazaspiro[4.5]decan-8-yl}pyrimidin-4-amine
• 别名: 6-(1-methyl-3-phenyl-1,8-diazaspiro[4.5]dec-8-yl)-4-pyrimidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.4945214
• LogD (pH = 7.4): -0.14394872
• Log P: 2.3729174
• 摩尔折射率: 99.9266 cm^3
• 极化性: 36.975235 Å^3
• 极化表面积: 58.28 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: 2.49
• LOG S: -2.68
• 极化表面积: 58.28 Å^2
• 可自由旋转的化学键: 2