1,4-dimethyl-9-[6-(propan-2-yl)pyrimidin-4-yl]-1,4,9-triazaspiro[5.5]undecane

• ChemBase编号: 518637
• 分子式: C17H29N5
• 平均质量: 303.44566
• 单一同位素质量: 303.24229595
• SMILES: c1(cc(ncn1)C(C)C)N1CCC2(N(CCN(C2)C)C)CC1
• Canonical SMILES: CN1CCN(C2(C1)CCN(CC2)c1ncnc(c1)C(C)C)C
• InChI: InChI=1S/C17H29N5/c1-14(2)15-11-16(19-13-18-15)22-7-5-17(6-8-22)12-20(3)9-10-21(17)4/h11,13-14H,5-10,12H2,1-4H3
• InChIKey: UFOXOYDJJIOXLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,4-dimethyl-9-[6-(propan-2-yl)pyrimidin-4-yl]-1,4,9-triazaspiro[5.5]undecane
• IUPAC传统名: 9-(6-isopropylpyrimidin-4-yl)-1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane
• 别名: 9-(6-isopropylpyrimidin-4-yl)-1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.0073516
• LogD (pH = 7.4): -0.037259996
• Log P: 1.9248235
• 摩尔折射率: 92.6481 cm^3
• 极化性: 35.13483 Å^3
• 极化表面积: 35.5 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: 0
• Log P: 1.25
• LOG S: -1.47
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 2