3-[(dimethylamino)methyl]-1-[4-methyl-2-(propan-2-yl)pyrimidine-5-carbonyl]pyrrolidin-3-ol

• ChemBase编号: 606156
• 分子式: C16H26N4O2
• 平均质量: 306.40324
• 单一同位素质量: 306.20557609
• SMILES: C(=O)(c1c(nc(nc1)C(C)C)C)N1CC(CC1)(CN(C)C)O
• Canonical SMILES: CN(CC1(O)CCN(C1)C(=O)c1cnc(nc1C)C(C)C)C
• InChI: InChI=1S/C16H26N4O2/c1-11(2)14-17-8-13(12(3)18-14)15(21)20-7-6-16(22,10-20)9-19(4)5/h8,11,22H,6-7,9-10H2,1-5H3
• InChIKey: SUTZPJZXLYPTRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(dimethylamino)methyl]-1-[4-methyl-2-(propan-2-yl)pyrimidine-5-carbonyl]pyrrolidin-3-ol
• IUPAC传统名: 3-[(dimethylamino)methyl]-1-(2-isopropyl-4-methylpyrimidine-5-carbonyl)pyrrolidin-3-ol
• 别名: 3-[(dimethylamino)methyl]-1-[(2-isopropyl-4-methyl-5-pyrimidinyl)carbonyl]-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.982713
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.9955826
• LogD (pH = 7.4): -1.335319
• Log P: 0.26424766
• 摩尔折射率: 86.779 cm^3
• 极化性: 32.907722 Å^3
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.0
• LOG S: -1.89
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 4