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

• ChemBase编号: 722123
• 分子式: C17H27N5O3
• 平均质量: 349.42798
• 单一同位素质量: 349.21138975
• SMILES: n1c(c2c(nc1N(C)C)CCN(C2)C(=O)CCO)N1CCC(CC1)O
• Canonical SMILES: OCCC(=O)N1CCc2c(C1)c(nc(n2)N(C)C)N1CCC(CC1)O
• InChI: InChI=1S/C17H27N5O3/c1-20(2)17-18-14-5-9-22(15(25)6-10-23)11-13(14)16(19-17)21-7-3-12(24)4-8-21/h12,23-24H,3-11H2,1-2H3
• InChIKey: NPSMMGHIPZFWRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(dimethylamino)-4-(4-hydroxypiperidin-1-yl)-5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-6-yl]-3-hydroxypropan-1-one
• IUPAC传统名: 1-[2-(dimethylamino)-4-(4-hydroxypiperidin-1-yl)-5H,7H,8H-pyrido[4,3-d]pyrimidin-6-yl]-3-hydroxypropan-1-one
• 别名: 1-[2-(dimethylamino)-6-(3-hydroxypropanoyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 15.079057
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.1878943
• LogD (pH = 7.4): -0.5076986
• Log P: -0.48510596
• 摩尔折射率: 97.5106 cm^3
• 极化性: 35.799026 Å^3
• 极化表面积: 93.03 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.13
• LOG S: -2.95
• 极化表面积: 93.03 Å^2
• 可自由旋转的化学键: 4