2-amino-N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-6-methyl-N-(oxolan-2-ylmethyl)pyrimidine-4-carboxamide

• ChemBase编号: 507491
• 分子式: C26H35N5O2
• 平均质量: 449.5884
• 单一同位素质量: 449.27907539
• SMILES: c1(C(=O)N(CC2OCCC2)CC2CCN(C3Cc4c(C3)cccc4)CC2)nc(nc(c1)C)N
• Canonical SMILES: Cc1nc(N)nc(c1)C(=O)N(CC1CCCO1)CC1CCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C26H35N5O2/c1-18-13-24(29-26(27)28-18)25(32)31(17-23-7-4-12-33-23)16-19-8-10-30(11-9-19)22-14-20-5-2-3-6-21(20)15-22/h2-3,5-6,13,19,22-23H,4,7-12,14-17H2,1H3,(H2,27,28,29)
• InChIKey: XJOKYWGKGNUMEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-6-methyl-N-(oxolan-2-ylmethyl)pyrimidine-4-carboxamide
• IUPAC传统名: 2-amino-N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-6-methyl-N-(oxolan-2-ylmethyl)pyrimidine-4-carboxamide
• 别名: 2-amino-N-{[1-(2,3-dihydro-1H-inden-2-yl)-4-piperidinyl]methyl}-6-methyl-N-(tetrahydro-2-furanylmethyl)-4-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 16.177284
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.6585822
• LogD (pH = 7.4): 0.6084915
• Log P: 2.7335942
• 摩尔折射率: 131.3312 cm^3
• 极化性: 49.536232 Å^3
• 极化表面积: 84.58 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.32
• LOG S: -4.51
• 极化表面积: 84.58 Å^2
• 可自由旋转的化学键: 6