4-{[2-(ethylamino)pyrimidin-5-yl]methyl}-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 326936
• 分子式: C18H30N6O
• 平均质量: 346.4704
• 单一同位素质量: 346.24810961
• SMILES: C12(N(CCN(C1)Cc1cnc(nc1)NCC)C)CCN(C(=O)CC2)C
• Canonical SMILES: CCNc1ncc(cn1)CN1CCN(C2(C1)CCC(=O)N(CC2)C)C
• InChI: InChI=1S/C18H30N6O/c1-4-19-17-20-11-15(12-21-17)13-24-10-9-23(3)18(14-24)6-5-16(25)22(2)8-7-18/h11-12H,4-10,13-14H2,1-3H3,(H,19,20,21)
• InChIKey: XIFHKARLQJUWEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(ethylamino)pyrimidin-5-yl]methyl}-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-{[2-(ethylamino)pyrimidin-5-yl]methyl}-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 4-{[2-(ethylamino)-5-pyrimidinyl]methyl}-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 16.007
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.1815162
• LogD (pH = 7.4): -1.4835846
• Log P: -0.13733874
• 摩尔折射率: 101.8143 cm^3
• 极化性: 38.262695 Å^3
• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.19
• LOG S: -2.87
• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 4