3-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one

• ChemBase编号: 731652
• 分子式: C18H28N6O2
• 平均质量: 360.45392
• 单一同位素质量: 360.22737417
• SMILES: c1(C(=O)N2CCC3(C(=O)NCCCN3C)CC2)c(nc(nc1)N(C)C)C
• Canonical SMILES: CN1CCCNC(=O)C21CCN(CC2)C(=O)c1cnc(nc1C)N(C)C
• InChI: InChI=1S/C18H28N6O2/c1-13-14(12-20-17(21-13)22(2)3)15(25)24-10-6-18(7-11-24)16(26)19-8-5-9-23(18)4/h12H,5-11H2,1-4H3,(H,19,26)
• InChIKey: MBBOUJOUXZKPMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one
• IUPAC传统名: 3-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one
• 别名: 3-{[2-(dimethylamino)-4-methyl-5-pyrimidinyl]carbonyl}-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one

理论计算性质

JChem

• Acid pKa: 13.646841
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.8958008
• LogD (pH = 7.4): -1.1844963
• Log P: -0.69596726
• 摩尔折射率: 101.751 cm^3
• 极化性: 37.690666 Å^3
• 极化表面积: 81.67 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: 5
• 质子供体: 1
• Log P: -0.24
• LOG S: -2.93
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 2