[(3S,5R)-5-{[(2-methoxyethyl)(methyl)amino]methyl}-1-[2-(methylamino)pyrimidine-5-carbonyl]piperidin-3-yl]methanol

• ChemBase编号: 837061
• 分子式: C17H29N5O3
• 平均质量: 351.44386
• 单一同位素质量: 351.22703981
• SMILES: N1(C(=O)c2cnc(nc2)NC)C[C@H](C[C@@H](C1)CO)CN(CCOC)C
• Canonical SMILES: COCCN(C[C@H]1C[C@H](CO)CN(C1)C(=O)c1cnc(nc1)NC)C
• InChI: InChI=1S/C17H29N5O3/c1-18-17-19-7-15(8-20-17)16(24)22-10-13(6-14(11-22)12-23)9-21(2)4-5-25-3/h7-8,13-14,23H,4-6,9-12H2,1-3H3,(H,18,19,20)/t13-,14+/m1/s1
• InChIKey: YIQGYPZKABKAFV-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: [(3S,5R)-5-{[(2-methoxyethyl)(methyl)amino]methyl}-1-[2-(methylamino)pyrimidine-5-carbonyl]piperidin-3-yl]methanol
• IUPAC传统名: [(3S,5R)-5-{[(2-methoxyethyl)(methyl)amino]methyl}-1-[2-(methylamino)pyrimidine-5-carbonyl]piperidin-3-yl]methanol
• 别名: ((3S*,5R*)-5-{[(2-methoxyethyl)(methyl)amino]methyl}-1-{[2-(methylamino)-5-pyrimidinyl]carbonyl}-3-piperidinyl)methanol

理论计算性质

JChem

• Acid pKa: 15.281194
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -4.339314
• LogD (pH = 7.4): -2.8517773
• Log P: -1.0488689
• 摩尔折射率: 99.2492 cm^3
• 极化性: 36.762848 Å^3
• 极化表面积: 90.82 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -3.04
• LOG S: -0.48
• 极化表面积: 90.82 Å^2
• 可自由旋转的化学键: 8