1-(4-{4-[(dimethylamino)methyl]-4-hydroxypiperidin-1-yl}-2-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl)ethan-1-one

• ChemBase编号: 534827
• 分子式: C18H29N5O2
• 平均质量: 347.45516
• 单一同位素质量: 347.23212519
• SMILES: c1(c2c(nc(n1)C)CN(C(=O)C)CC2)N1CCC(CC1)(CN(C)C)O
• Canonical SMILES: CN(CC1(O)CCN(CC1)c1nc(C)nc2c1CCN(C2)C(=O)C)C
• InChI: InChI=1S/C18H29N5O2/c1-13-19-16-11-23(14(2)24)8-5-15(16)17(20-13)22-9-6-18(25,7-10-22)12-21(3)4/h25H,5-12H2,1-4H3
• InChIKey: HKSJPMQTKKROSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{4-[(dimethylamino)methyl]-4-hydroxypiperidin-1-yl}-2-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl)ethan-1-one
• IUPAC传统名: 1-(4-{4-[(dimethylamino)methyl]-4-hydroxypiperidin-1-yl}-2-methyl-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl)ethanone
• 别名: 1-(7-acetyl-2-methyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)-4-[(dimethylamino)methyl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.32976
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.680883
• LogD (pH = 7.4): -2.0935152
• Log P: -0.033067692
• 摩尔折射率: 99.3231 cm^3
• 极化性: 37.285908 Å^3
• 极化表面积: 72.8 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: 1
• Log P: -0.61
• LOG S: -2.52
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 3