dimethyl(1-{1-[4-methyl-2-(pyridin-3-yl)pyrimidine-5-carbonyl]piperidin-4-yl}ethyl)amine

• ChemBase编号: 497600
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: c1(C(=O)N2CCC(C(N(C)C)C)CC2)c(nc(nc1)c1cnccc1)C
• Canonical SMILES: CN(C(C1CCN(CC1)C(=O)c1cnc(nc1C)c1cccnc1)C)C
• InChI: InChI=1S/C20H27N5O/c1-14-18(13-22-19(23-14)17-6-5-9-21-12-17)20(26)25-10-7-16(8-11-25)15(2)24(3)4/h5-6,9,12-13,15-16H,7-8,10-11H2,1-4H3
• InChIKey: KCIIMKQODYHASS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl(1-{1-[4-methyl-2-(pyridin-3-yl)pyrimidine-5-carbonyl]piperidin-4-yl}ethyl)amine
• IUPAC传统名: dimethyl(1-{1-[4-methyl-2-(pyridin-3-yl)pyrimidine-5-carbonyl]piperidin-4-yl}ethyl)amine
• 别名: N,N-dimethyl-1-(1-{[4-methyl-2-(3-pyridinyl)-5-pyrimidinyl]carbonyl}-4-piperidinyl)ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.1032946
• LogD (pH = 7.4): -1.0520277
• Log P: 1.4868115
• 摩尔折射率: 114.1277 cm^3
• 极化性: 39.894802 Å^3
• 极化表面积: 62.22 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: 0.88
• LOG S: -2.53
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 4