2-amino-N-methyl-N-({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)-6-(2-methylpropyl)pyrimidine-4-carboxamide

• ChemBase编号: 500706
• 分子式: C22H33N5O2
• 平均质量: 399.52972
• 单一同位素质量: 399.26342532
• SMILES: c1(C(=O)N(CC2CCN(Cc3oc(cc3)C)CC2)C)nc(nc(c1)CC(C)C)N
• Canonical SMILES: CC(Cc1nc(N)nc(c1)C(=O)N(CC1CCN(CC1)Cc1ccc(o1)C)C)C
• InChI: InChI=1S/C22H33N5O2/c1-15(2)11-18-12-20(25-22(23)24-18)21(28)26(4)13-17-7-9-27(10-8-17)14-19-6-5-16(3)29-19/h5-6,12,15,17H,7-11,13-14H2,1-4H3,(H2,23,24,25)
• InChIKey: GXSRKCHFLLHAQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-methyl-N-({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)-6-(2-methylpropyl)pyrimidine-4-carboxamide
• IUPAC传统名: 2-amino-N-methyl-N-({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)-6-(2-methylpropyl)pyrimidine-4-carboxamide
• 别名: 2-amino-6-isobutyl-N-methyl-N-({1-[(5-methyl-2-furyl)methyl]piperidin-4-yl}methyl)pyrimidine-4-carboxamide

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 16.14504
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.21395929
• LogD (pH = 7.4): 1.54588
• Log P: 2.61862
• 摩尔折射率: 116.6588 cm^3
• 极化性: 43.563972 Å^3
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 7

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.92
• LOG S: -4.61
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 7