5-{1,9-dimethyl-1,4,9-triazaspiro[5.5]undecane-4-carbonyl}-N,N,4-trimethylpyrimidin-2-amine

• ChemBase编号: 503592
• 分子式: C18H30N6O
• 平均质量: 346.4704
• 单一同位素质量: 346.24810961
• SMILES: C(=O)(c1c(nc(nc1)N(C)C)C)N1CC2(N(CC1)C)CCN(CC2)C
• Canonical SMILES: CN1CCC2(CC1)CN(CCN2C)C(=O)c1cnc(nc1C)N(C)C
• InChI: InChI=1S/C18H30N6O/c1-14-15(12-19-17(20-14)21(2)3)16(25)24-11-10-23(5)18(13-24)6-8-22(4)9-7-18/h12H,6-11,13H2,1-5H3
• InChIKey: KQWRPGPVVNAHTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1,9-dimethyl-1,4,9-triazaspiro[5.5]undecane-4-carbonyl}-N,N,4-trimethylpyrimidin-2-amine
• IUPAC传统名: 5-{1,9-dimethyl-1,4,9-triazaspiro[5.5]undecane-4-carbonyl}-N,N,4-trimethylpyrimidin-2-amine
• 别名: 5-[(1,9-dimethyl-1,4,9-triazaspiro[5.5]undec-4-yl)carbonyl]-N,N,4-trimethylpyrimidin-2-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -3.6558552
• LogD (pH = 7.4): -1.5205806
• Log P: 0.06362235
• 摩尔折射率: 101.951 cm^3
• 极化性: 37.97659 Å^3
• 极化表面积: 55.81 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: 5
• 质子供体: 0
• Log P: 1.15
• LOG S: -2.71
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 2