4-(3-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}piperidine-1-carbonyl)-6-methylpyrimidin-2-amine

• ChemBase编号: 350286
• 分子式: C22H31N5O3
• 平均质量: 413.51324
• 单一同位素质量: 413.24268988
• SMILES: N1(C(=O)c2nc(nc(c2)C)N)CC(N(CCc2cc(c(cc2)OC)OC)C)CCC1
• Canonical SMILES: COc1cc(CCN(C2CCCN(C2)C(=O)c2cc(C)nc(n2)N)C)ccc1OC
• InChI: InChI=1S/C22H31N5O3/c1-15-12-18(25-22(23)24-15)21(28)27-10-5-6-17(14-27)26(2)11-9-16-7-8-19(29-3)20(13-16)30-4/h7-8,12-13,17H,5-6,9-11,14H2,1-4H3,(H2,23,24,25)
• InChIKey: LEYNKSQQAXBNAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}piperidine-1-carbonyl)-6-methylpyrimidin-2-amine
• IUPAC传统名: 4-(3-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}piperidine-1-carbonyl)-6-methylpyrimidin-2-amine
• 别名: 4-({3-[[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino]-1-piperidinyl}carbonyl)-6-methyl-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 16.177496
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.2520163
• LogD (pH = 7.4): 0.3859787
• Log P: 1.8968093
• 摩尔折射率: 117.9843 cm^3
• 极化性: 44.377926 Å^3
• 极化表面积: 93.81 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.89
• LOG S: -3.21
• 极化表面积: 93.81 Å^2
• 可自由旋转的化学键: 5