N,N,4-trimethyl-5-[3-(pyridine-3-carbonyl)piperidine-1-carbonyl]pyrimidin-2-amine

• ChemBase编号: 361824
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: C(=O)(c1c(nc(nc1)N(C)C)C)N1CC(C(=O)c2cnccc2)CCC1
• Canonical SMILES: O=C(c1cnc(nc1C)N(C)C)N1CCCC(C1)C(=O)c1cccnc1
• InChI: InChI=1S/C19H23N5O2/c1-13-16(11-21-19(22-13)23(2)3)18(26)24-9-5-7-15(12-24)17(25)14-6-4-8-20-10-14/h4,6,8,10-11,15H,5,7,9,12H2,1-3H3
• InChIKey: FELHKQUGYGAVSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N,4-trimethyl-5-[3-(pyridine-3-carbonyl)piperidine-1-carbonyl]pyrimidin-2-amine
• IUPAC传统名: N,N,4-trimethyl-5-[3-(pyridine-3-carbonyl)piperidine-1-carbonyl]pyrimidin-2-amine
• 别名: (1-{[2-(dimethylamino)-4-methyl-5-pyrimidinyl]carbonyl}-3-piperidinyl)(3-pyridinyl)methanone

理论计算性质

JChem

• Acid pKa: 15.843893
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.0230112
• LogD (pH = 7.4): 1.0314046
• Log P: 1.0315126
• 摩尔折射率: 100.4483 cm^3
• 极化性: 37.051285 Å^3
• 极化表面积: 79.29 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: 1.02
• LOG S: -2.65
• 极化表面积: 79.29 Å^2
• 可自由旋转的化学键: 4