1-[6-cyclobutanecarbonyl-2-(dimethylamino)-5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-4-yl]piperidin-4-ol

• ChemBase编号: 707474
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: n1c(c2c(nc1N(C)C)CCN(C2)C(=O)C1CCC1)N1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)c1nc(nc2c1CN(CC2)C(=O)C1CCC1)N(C)C
• InChI: InChI=1S/C19H29N5O2/c1-22(2)19-20-16-8-11-24(18(26)13-4-3-5-13)12-15(16)17(21-19)23-9-6-14(25)7-10-23/h13-14,25H,3-12H2,1-2H3
• InChIKey: PJMAANKKIJYSFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[6-cyclobutanecarbonyl-2-(dimethylamino)-5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-4-yl]piperidin-4-ol
• IUPAC传统名: 1-[6-cyclobutanecarbonyl-2-(dimethylamino)-5H,7H,8H-pyrido[4,3-d]pyrimidin-4-yl]piperidin-4-ol
• 别名: 1-[6-(cyclobutylcarbonyl)-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: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.61670667
• LogD (pH = 7.4): 1.2969017
• Log P: 1.3194942
• 摩尔折射率: 103.1092 cm^3
• 极化性: 38.09703 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: 4
• 质子供体: 1
• Log P: 1.43
• LOG S: -3.04
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 3