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

• ChemBase编号: 516669
• 分子式: C18H29N5O3
• 平均质量: 363.45456
• 单一同位素质量: 363.22703981
• SMILES: n1c(c2c(nc1N(C)C)CCN(C2)C(=O)C(O)CC)N1CCC(CC1)O
• Canonical SMILES: CCC(C(=O)N1CCc2c(C1)c(nc(n2)N(C)C)N1CCC(CC1)O)O
• InChI: InChI=1S/C18H29N5O3/c1-4-15(25)17(26)23-10-7-14-13(11-23)16(20-18(19-14)21(2)3)22-8-5-12(24)6-9-22/h12,15,24-25H,4-11H2,1-3H3
• InChIKey: VZJWWJVDQGALAV-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-hydroxybutan-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-hydroxybutan-1-one
• 别名: 1-[2-(dimethylamino)-6-(2-hydroxybutanoyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 13.175255
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.3336109
• LogD (pH = 7.4): 0.34657526
• Log P: 0.36916795
• 摩尔折射率: 101.8291 cm^3
• 极化性: 37.631126 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: 0.64
• LOG S: -2.4
• 极化表面积: 93.03 Å^2
• 可自由旋转的化学键: 4