3-[(dimethylamino)methyl]-1-[2-(phenylamino)pyrimidine-5-carbonyl]piperidin-3-ol

• ChemBase编号: 607108
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: N1(C(=O)c2cnc(nc2)Nc2ccccc2)CC(CN(C)C)(O)CCC1
• Canonical SMILES: CN(CC1(O)CCCN(C1)C(=O)c1cnc(nc1)Nc1ccccc1)C
• InChI: InChI=1S/C19H25N5O2/c1-23(2)13-19(26)9-6-10-24(14-19)17(25)15-11-20-18(21-12-15)22-16-7-4-3-5-8-16/h3-5,7-8,11-12,26H,6,9-10,13-14H2,1-2H3,(H,20,21,22)
• InChIKey: CXFKZNRRIKIUCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(dimethylamino)methyl]-1-[2-(phenylamino)pyrimidine-5-carbonyl]piperidin-3-ol
• IUPAC传统名: 3-[(dimethylamino)methyl]-1-[2-(phenylamino)pyrimidine-5-carbonyl]piperidin-3-ol
• 别名: 1-[(2-anilino-5-pyrimidinyl)carbonyl]-3-[(dimethylamino)methyl]-3-piperidinol

理论计算性质

JChem

• Acid pKa: 12.784708
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.0127246
• LogD (pH = 7.4): -0.41573596
• Log P: 1.1843154
• 摩尔折射率: 101.4385 cm^3
• 极化性: 38.261192 Å^3
• 极化表面积: 81.59 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: 5
• 质子供体: 2
• Log P: -0.34
• LOG S: -2.81
• 极化表面积: 81.59 Å^2
• 可自由旋转的化学键: 5