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

• ChemBase编号: 447796
• 分子式: C19H31N5O3
• 平均质量: 377.48114
• 单一同位素质量: 377.24268988
• SMILES: n1c(c2c(nc1N(C)C)CCN(C2)C(=O)COCCC)N1CCC(CC1)O
• Canonical SMILES: CCCOCC(=O)N1CCc2c(C1)c(nc(n2)N(C)C)N1CCC(CC1)O
• InChI: InChI=1S/C19H31N5O3/c1-4-11-27-13-17(26)24-10-7-16-15(12-24)18(21-19(20-16)22(2)3)23-8-5-14(25)6-9-23/h14,25H,4-13H2,1-3H3
• InChIKey: VMNZMSFALZVCOR-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]-2-propoxyethan-1-one
• IUPAC传统名: 1-[2-(dimethylamino)-4-(4-hydroxypiperidin-1-yl)-5H,7H,8H-pyrido[4,3-d]pyrimidin-6-yl]-2-propoxyethanone
• 别名: 1-[2-(dimethylamino)-6-(propoxyacetyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 15.177704
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.09755824
• LogD (pH = 7.4): 0.77774614
• Log P: 0.80033815
• 摩尔折射率: 106.835 cm^3
• 极化性: 39.5348 Å^3
• 极化表面积: 82.03 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.46
• LOG S: -3.2
• 极化表面积: 82.03 Å^2
• 可自由旋转的化学键: 6