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

• ChemBase编号: 502140
• 分子式: C17H28N6O2
• 平均质量: 348.44322
• 单一同位素质量: 348.22737417
• SMILES: n1c(c2c(nc1N(C)C)CCN(C2)C(=O)CCN)N1CCC(CC1)O
• Canonical SMILES: NCCC(=O)N1CCc2c(C1)c(nc(n2)N(C)C)N1CCC(CC1)O
• InChI: InChI=1S/C17H28N6O2/c1-21(2)17-19-14-6-10-23(15(25)3-7-18)11-13(14)16(20-17)22-8-4-12(24)5-9-22/h12,24H,3-11,18H2,1-2H3
• InChIKey: LFPFQVAEXKQILG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.177715
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -4.2288265
• LogD (pH = 7.4): -2.325889
• Log P: -0.5919877
• 摩尔折射率: 99.1681 cm^3
• 极化性: 36.675323 Å^3
• 极化表面积: 98.82 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: -0.07
• LOG S: -2.99
• 极化表面积: 98.82 Å^2
• 可自由旋转的化学键: 4