3-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}-N-{1,9-dioxaspiro[5.5]undecan-4-yl}propanamide

• ChemBase编号: 495547
• 分子式: C19H27N5O3
• 平均质量: 373.44938
• 单一同位素质量: 373.21138975
• SMILES: c12n(c(c(c(n1)C)CCC(=O)NC1CC3(OCC1)CCOCC3)C)ncn2
• Canonical SMILES: O=C(NC1CCOC2(C1)CCOCC2)CCc1c(C)nc2n(c1C)ncn2
• InChI: InChI=1S/C19H27N5O3/c1-13-16(14(2)24-18(22-13)20-12-21-24)3-4-17(25)23-15-5-8-27-19(11-15)6-9-26-10-7-19/h12,15H,3-11H2,1-2H3,(H,23,25)
• InChIKey: ZGXLYZZVGPIYTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}-N-{1,9-dioxaspiro[5.5]undecan-4-yl}propanamide
• IUPAC传统名: 3-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}-N-{1,9-dioxaspiro[5.5]undecan-4-yl}propanamide
• 别名: 3-(5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-1,9-dioxaspiro[5.5]undec-4-ylpropanamide

理论计算性质

JChem

• Acid pKa: 15.2653055
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.111326024
• LogD (pH = 7.4): -0.11132462
• Log P: -0.1113246
• 摩尔折射率: 112.8142 cm^3
• 极化性: 38.33138 Å^3
• 极化表面积: 90.64 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: 6
• 质子供体: 1
• Log P: -0.4
• LOG S: -3.23
• 极化表面积: 90.64 Å^2
• 可自由旋转的化学键: 4