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

• ChemBase编号: 662158
• 分子式: C18H25N7O
• 平均质量: 355.4374
• 单一同位素质量: 355.21205846
• SMILES: n1c(c2c(nc1N(C)C)CCN(C2)c1nccnc1)N1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)c1nc(nc2c1CN(CC2)c1nccnc1)N(C)C
• InChI: InChI=1S/C18H25N7O/c1-23(2)18-21-15-5-10-25(16-11-19-6-7-20-16)12-14(15)17(22-18)24-8-3-13(26)4-9-24/h6-7,11,13,26H,3-5,8-10,12H2,1-2H3
• InChIKey: LDXKPRYEPWYOEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(dimethylamino)-6-(pyrazin-2-yl)-5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-4-yl]piperidin-4-ol
• IUPAC传统名: 1-[2-(dimethylamino)-6-(pyrazin-2-yl)-5H,7H,8H-pyrido[4,3-d]pyrimidin-4-yl]piperidin-4-ol
• 别名: 1-[2-(dimethylamino)-6-(2-pyrazinyl)-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: 8
• 质子供体: 1
• LogD (pH = 5.5): -0.50217456
• LogD (pH = 7.4): 0.7570301
• Log P: 0.9184679
• 摩尔折射率: 103.336 cm^3
• 极化性: 37.27431 Å^3
• 极化表面积: 81.51 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: 5
• 质子供体: 1
• Log P: 1.12
• LOG S: -2.75
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 3