1-{1-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]piperidin-4-yl}-3-methylbutan-1-ol

• ChemBase编号: 481261
• 分子式: C18H30N4O2
• 平均质量: 334.4564
• 单一同位素质量: 334.23687622
• SMILES: c1(C(=O)N2CCC(C(CC(C)C)O)CC2)c(nc(nc1)N(C)C)C
• Canonical SMILES: CC(CC(C1CCN(CC1)C(=O)c1cnc(nc1C)N(C)C)O)C
• InChI: InChI=1S/C18H30N4O2/c1-12(2)10-16(23)14-6-8-22(9-7-14)17(24)15-11-19-18(21(4)5)20-13(15)3/h11-12,14,16,23H,6-10H2,1-5H3
• InChIKey: ZPWGYLJWIHBOBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]piperidin-4-yl}-3-methylbutan-1-ol
• IUPAC传统名: 1-{1-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]piperidin-4-yl}-3-methylbutan-1-ol
• 别名: 1-(1-{[2-(dimethylamino)-4-methyl-5-pyrimidinyl]carbonyl}-4-piperidinyl)-3-methyl-1-butanol

理论计算性质

JChem

• Acid pKa: 14.93864
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.714303
• LogD (pH = 7.4): 1.7152612
• Log P: 1.7152735
• 摩尔折射率: 97.1949 cm^3
• 极化性: 36.277832 Å^3
• 极化表面积: 69.56 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: 1
• Log P: 1.87
• LOG S: -3.24
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 5