(3R,4R)-3-methyl-1-[2-(methylamino)pyrimidine-5-carbonyl]-4-(oxan-4-yl)piperidin-4-ol

• ChemBase编号: 620286
• 分子式: C17H26N4O3
• 平均质量: 334.41334
• 单一同位素质量: 334.20049071
• SMILES: N1(C(=O)c2cnc(nc2)NC)C[C@H]([C@@](CC1)(C1CCOCC1)O)C
• Canonical SMILES: CNc1ncc(cn1)C(=O)N1CC[C@@]([C@@H](C1)C)(O)C1CCOCC1
• InChI: InChI=1S/C17H26N4O3/c1-12-11-21(15(22)13-9-19-16(18-2)20-10-13)6-5-17(12,23)14-3-7-24-8-4-14/h9-10,12,14,23H,3-8,11H2,1-2H3,(H,18,19,20)/t12-,17+/m1/s1
• InChIKey: TUSXIKNKTJOJKF-PXAZEXFGSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-3-methyl-1-[2-(methylamino)pyrimidine-5-carbonyl]-4-(oxan-4-yl)piperidin-4-ol
• IUPAC传统名: (3R,4R)-3-methyl-1-[2-(methylamino)pyrimidine-5-carbonyl]-4-(oxan-4-yl)piperidin-4-ol
• 别名: (3R*,4R*)-3-methyl-1-{[2-(methylamino)-5-pyrimidinyl]carbonyl}-4-(tetrahydro-2H-pyran-4-yl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.259225
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.3578632
• LogD (pH = 7.4): -0.3577705
• Log P: -0.35776925
• 摩尔折射率: 93.0577 cm^3
• 极化性: 34.51612 Å^3
• 极化表面积: 87.58 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.07
• LOG S: -2.04
• 极化表面积: 87.58 Å^2
• 可自由旋转的化学键: 3