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

• ChemBase编号: 623004
• 分子式: C21H34N4O3
• 平均质量: 390.51966
• 单一同位素质量: 390.26309097
• SMILES: c1(C(=O)N(CC2OCCC2)CC2CCN(CC2)CCOC)nc(nc(c1)C)C
• Canonical SMILES: COCCN1CCC(CC1)CN(C(=O)c1cc(C)nc(n1)C)CC1CCCO1
• InChI: InChI=1S/C21H34N4O3/c1-16-13-20(23-17(2)22-16)21(26)25(15-19-5-4-11-28-19)14-18-6-8-24(9-7-18)10-12-27-3/h13,18-19H,4-12,14-15H2,1-3H3
• InChIKey: JYQKGPXVBKFHIW-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-(oxolan-2-ylmethyl)pyrimidine-4-carboxamide
• IUPAC传统名: N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-2,6-dimethyl-N-(oxolan-2-ylmethyl)pyrimidine-4-carboxamide
• 别名: N-{[1-(2-methoxyethyl)-4-piperidinyl]methyl}-2,6-dimethyl-N-(tetrahydro-2-furanylmethyl)-4-pyrimidinecarboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.1053638
• LogD (pH = 7.4): -0.3905428
• Log P: 1.0515099
• 摩尔折射率: 110.0053 cm^3
• 极化性: 42.158447 Å^3
• 极化表面积: 67.79 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: 1.14
• LOG S: -1.64
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 7