3-{1-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]piperidin-3-yl}-N,N-dimethylpropanamide

• ChemBase编号: 426774
• 分子式: C18H29N5O2
• 平均质量: 347.45516
• 单一同位素质量: 347.23212519
• SMILES: C(=O)(c1c(nc(nc1)N(C)C)C)N1CC(CCC(=O)N(C)C)CCC1
• Canonical SMILES: CN(C(=O)CCC1CCCN(C1)C(=O)c1cnc(nc1C)N(C)C)C
• InChI: InChI=1S/C18H29N5O2/c1-13-15(11-19-18(20-13)22(4)5)17(25)23-10-6-7-14(12-23)8-9-16(24)21(2)3/h11,14H,6-10,12H2,1-5H3
• InChIKey: PGTPTZTTWOZZTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]piperidin-3-yl}-N,N-dimethylpropanamide
• IUPAC传统名: 3-{1-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]piperidin-3-yl}-N,N-dimethylpropanamide
• 别名: 3-(1-{[2-(dimethylamino)-4-methyl-5-pyrimidinyl]carbonyl}-3-piperidinyl)-N,N-dimethylpropanamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.6896016
• LogD (pH = 7.4): 0.69055974
• Log P: 0.69057196
• 摩尔折射率: 99.6568 cm^3
• 极化性: 36.880787 Å^3
• 极化表面积: 69.64 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: 4
• 质子供体: 0
• Log P: 0.45
• LOG S: -2.12
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 5