3-[(3R,5R)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidine-1-carbonyl]-6-methyl-4H-pyrido[1,2-a]pyrimidin-4-one

• ChemBase编号: 393796
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: c1(c(=O)n2c(nc1)cccc2C)C(=O)N1C[C@H](C[C@H](C1)CO)CN(C)C
• Canonical SMILES: OC[C@@H]1C[C@H](CN(C)C)CN(C1)C(=O)c1cnc2n(c1=O)c(C)ccc2
• InChI: InChI=1S/C19H26N4O3/c1-13-5-4-6-17-20-8-16(19(26)23(13)17)18(25)22-10-14(9-21(2)3)7-15(11-22)12-24/h4-6,8,14-15,24H,7,9-12H2,1-3H3/t14-,15-/m1/s1
• InChIKey: YYBVPTVOLXQMNG-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,5R)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidine-1-carbonyl]-6-methyl-4H-pyrido[1,2-a]pyrimidin-4-one
• IUPAC传统名: 3-[(3R,5R)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidine-1-carbonyl]-6-methylpyrido[1,2-a]pyrimidin-4-one
• 别名: 3-{[(3R*,5R*)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]carbonyl}-6-methyl-4H-pyrido[1,2-a]pyrimidin-4-one

理论计算性质

Provided by Chembridge

• Log P: -0.75
• LOG S: -3.42
• 极化表面积: 78.15 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1

JChem

• 摩尔折射率: 102.9099 cm^3
• 极化性: 38.118763 Å^3
• 极化表面积: 76.45 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 15.430059
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.9175055
• LogD (pH = 7.4): -2.6292782
• Log P: -0.53339386