1-{4-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]-1,4-diazepan-1-yl}-2-methoxyethan-1-one

• ChemBase编号: 358839
• 分子式: C16H25N5O3
• 平均质量: 335.4014
• 单一同位素质量: 335.19573969
• SMILES: c1(C(=O)N2CCN(C(=O)COC)CCC2)c(nc(nc1)N(C)C)C
• Canonical SMILES: COCC(=O)N1CCCN(CC1)C(=O)c1cnc(nc1C)N(C)C
• InChI: InChI=1S/C16H25N5O3/c1-12-13(10-17-16(18-12)19(2)3)15(23)21-7-5-6-20(8-9-21)14(22)11-24-4/h10H,5-9,11H2,1-4H3
• InChIKey: FXQWOKRFZQDQII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]-1,4-diazepan-1-yl}-2-methoxyethan-1-one
• IUPAC传统名: 1-{4-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]-1,4-diazepan-1-yl}-2-methoxyethanone
• 别名: 5-{[4-(methoxyacetyl)-1,4-diazepan-1-yl]carbonyl}-N,N,4-trimethyl-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 19.824692
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.7751896
• LogD (pH = 7.4): -0.77423215
• Log P: -0.77421993
• 摩尔折射率: 92.2003 cm^3
• 极化性: 33.93895 Å^3
• 极化表面积: 78.87 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: 0
• Log P: -0.19
• LOG S: -2.79
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 4