N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-2,6-dimethyl-N-(pyridin-4-ylmethyl)pyrimidine-4-carboxamide

• ChemBase编号: 628728
• 分子式: C22H31N5O2
• 平均质量: 397.51384
• 单一同位素质量: 397.24777526
• SMILES: c1(C(=O)N(Cc2ccncc2)CC2CCN(CC2)CCOC)nc(nc(c1)C)C
• Canonical SMILES: COCCN1CCC(CC1)CN(C(=O)c1cc(C)nc(n1)C)Cc1ccncc1
• InChI: InChI=1S/C22H31N5O2/c1-17-14-21(25-18(2)24-17)22(28)27(15-19-4-8-23-9-5-19)16-20-6-10-26(11-7-20)12-13-29-3/h4-5,8-9,14,20H,6-7,10-13,15-16H2,1-3H3
• InChIKey: AZDDSEAEGMLMBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-2,6-dimethyl-N-(pyridin-4-ylmethyl)pyrimidine-4-carboxamide
• IUPAC传统名: N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-2,6-dimethyl-N-(pyridin-4-ylmethyl)pyrimidine-4-carboxamide
• 别名: N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-2,6-dimethyl-N-(pyridin-4-ylmethyl)pyrimidine-4-carboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.040502
• LogD (pH = 7.4): -0.21681806
• Log P: 1.2268656
• 摩尔折射率: 114.2063 cm^3
• 极化性: 43.507744 Å^3
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.65
• LOG S: -1.35
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 8