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

• ChemBase编号: 650626
• 分子式: C19H32N6O
• 平均质量: 360.49698
• 单一同位素质量: 360.26375967
• SMILES: C12(N(CCN(C1)Cc1cnc(nc1)NCCC)C)CCN(C(=O)CC2)C
• Canonical SMILES: CCCNc1ncc(cn1)CN1CCN(C2(C1)CCC(=O)N(CC2)C)C
• InChI: InChI=1S/C19H32N6O/c1-4-8-20-18-21-12-16(13-22-18)14-25-11-10-24(3)19(15-25)6-5-17(26)23(2)9-7-19/h12-13H,4-11,14-15H2,1-3H3,(H,20,21,22)
• InChIKey: LOEKTIFRNXRNAN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.871957
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.658963
• LogD (pH = 7.4): -0.96101815
• Log P: 0.38518366
• 摩尔折射率: 106.3383 cm^3
• 极化性: 40.103115 Å^3
• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.34
• LOG S: -3.43
• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 5