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

• ChemBase编号: 691187
• 分子式: C18H32N6O
• 平均质量: 348.48628
• 单一同位素质量: 348.26375967
• SMILES: n1c(c2c(nc1N(C)C)CCN(C2)CC(N)(C)C)N1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)c1nc(nc2c1CN(CC2)CC(N)(C)C)N(C)C
• InChI: InChI=1S/C18H32N6O/c1-18(2,19)12-23-8-7-15-14(11-23)16(21-17(20-15)22(3)4)24-9-5-13(25)6-10-24/h13,25H,5-12,19H2,1-4H3
• InChIKey: FMGKOGAHUTXPFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[6-(2-amino-2-methylpropyl)-2-(dimethylamino)-5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-4-yl]piperidin-4-ol
• IUPAC传统名: 1-[6-(2-amino-2-methylpropyl)-2-(dimethylamino)-5H,7H,8H-pyrido[4,3-d]pyrimidin-4-yl]piperidin-4-ol
• 别名: 1-[6-(2-amino-2-methylpropyl)-2-(dimethylamino)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 15.177717
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.005552
• LogD (pH = 7.4): -1.6010199
• Log P: 0.7684029
• 摩尔折射率: 103.8446 cm^3
• 极化性: 38.728676 Å^3
• 极化表面积: 81.75 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: 1.03
• LOG S: -1.61
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 4