N-[(1-cyclopentylpiperidin-4-yl)methyl]-2,6-dimethyl-N-(oxolan-2-ylmethyl)pyrimidine-4-carboxamide

• ChemBase编号: 643121
• 分子式: C23H36N4O2
• 平均质量: 400.55754
• 单一同位素质量: 400.28382641
• SMILES: c1(C(=O)N(CC2OCCC2)CC2CCN(CC2)C2CCCC2)nc(nc(c1)C)C
• Canonical SMILES: Cc1nc(C)nc(c1)C(=O)N(CC1CCCO1)CC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C23H36N4O2/c1-17-14-22(25-18(2)24-17)23(28)27(16-21-8-5-13-29-21)15-19-9-11-26(12-10-19)20-6-3-4-7-20/h14,19-21H,3-13,15-16H2,1-2H3
• InChIKey: RMHDIMNIYMKVRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-cyclopentylpiperidin-4-yl)methyl]-2,6-dimethyl-N-(oxolan-2-ylmethyl)pyrimidine-4-carboxamide
• IUPAC传统名: N-[(1-cyclopentylpiperidin-4-yl)methyl]-2,6-dimethyl-N-(oxolan-2-ylmethyl)pyrimidine-4-carboxamide
• 别名: N-[(1-cyclopentyl-4-piperidinyl)methyl]-2,6-dimethyl-N-(tetrahydro-2-furanylmethyl)-4-pyrimidinecarboxamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 0
• Log P: 2.31
• LOG S: -3.38
• 极化表面积: 58.56 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.1313212
• LogD (pH = 7.4): -0.06582532
• Log P: 2.4468381
• 摩尔折射率: 115.375 cm^3
• 极化性: 44.407135 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 6