1-methyl-4-[2-(pyridin-4-yl)pyrimidine-5-carbonyl]-1,4,9-triazaspiro[5.5]undecane

• ChemBase编号: 778674
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: N1(C(=O)c2cnc(nc2)c2ccncc2)CC2(N(CC1)C)CCNCC2
• Canonical SMILES: CN1CCN(CC21CCNCC2)C(=O)c1cnc(nc1)c1ccncc1
• InChI: InChI=1S/C19H24N6O/c1-24-10-11-25(14-19(24)4-8-21-9-5-19)18(26)16-12-22-17(23-13-16)15-2-6-20-7-3-15/h2-3,6-7,12-13,21H,4-5,8-11,14H2,1H3
• InChIKey: MVJRIIAISDGSNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-[2-(pyridin-4-yl)pyrimidine-5-carbonyl]-1,4,9-triazaspiro[5.5]undecane
• IUPAC传统名: 1-methyl-4-[2-(pyridin-4-yl)pyrimidine-5-carbonyl]-1,4,9-triazaspiro[5.5]undecane
• 别名: 1-methyl-4-[(2-pyridin-4-ylpyrimidin-5-yl)carbonyl]-1,4,9-triazaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.2019253
• LogD (pH = 7.4): -2.7938101
• Log P: -0.3281527
• 摩尔折射率: 110.9444 cm^3
• 极化性: 38.925465 Å^3
• 极化表面积: 74.25 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: 6
• 质子供体: 1
• Log P: -0.26
• LOG S: -2.86
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 2