1-{4-[2-methyl-6-(morpholin-4-yl)pyrimidin-4-yl]piperidin-1-yl}-3-(1-methylcyclopropyl)propan-1-one

• ChemBase编号: 612502
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: c1(nc(nc(c1)C1CCN(C(=O)CCC2(CC2)C)CC1)C)N1CCOCC1
• Canonical SMILES: O=C(N1CCC(CC1)c1cc(nc(n1)C)N1CCOCC1)CCC1(C)CC1
• InChI: InChI=1S/C21H32N4O2/c1-16-22-18(15-19(23-16)24-11-13-27-14-12-24)17-4-9-25(10-5-17)20(26)3-6-21(2)7-8-21/h15,17H,3-14H2,1-2H3
• InChIKey: UNFYNPCTUAOLIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[2-methyl-6-(morpholin-4-yl)pyrimidin-4-yl]piperidin-1-yl}-3-(1-methylcyclopropyl)propan-1-one
• IUPAC传统名: 1-{4-[2-methyl-6-(morpholin-4-yl)pyrimidin-4-yl]piperidin-1-yl}-3-(1-methylcyclopropyl)propan-1-one
• 别名: 4-(2-methyl-6-{1-[3-(1-methylcyclopropyl)propanoyl]-4-piperidinyl}-4-pyrimidinyl)morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3228426
• LogD (pH = 7.4): 2.708978
• Log P: 2.7170289
• 摩尔折射率: 106.8027 cm^3
• 极化性: 40.62296 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.92
• LOG S: -3.56
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 5