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

• ChemBase编号: 618285
• 分子式: C19H27N7O
• 平均质量: 369.46398
• 单一同位素质量: 369.22770852
• SMILES: n1c(c2c(nc1N(C)C)CCN(C2)c1nnc(cc1)C)N1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)c1nc(nc2c1CN(CC2)c1ccc(nn1)C)N(C)C
• InChI: InChI=1S/C19H27N7O/c1-13-4-5-17(23-22-13)26-11-8-16-15(12-26)18(21-19(20-16)24(2)3)25-9-6-14(27)7-10-25/h4-5,14,27H,6-12H2,1-3H3
• InChIKey: YPVLVVZAGJXZQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(dimethylamino)-6-(6-methylpyridazin-3-yl)-5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-4-yl]piperidin-4-ol
• IUPAC传统名: 1-[2-(dimethylamino)-6-(6-methylpyridazin-3-yl)-5H,7H,8H-pyrido[4,3-d]pyrimidin-4-yl]piperidin-4-ol
• 别名: 1-[2-(dimethylamino)-6-(6-methyl-3-pyridazinyl)-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): -0.16323005
• LogD (pH = 7.4): 1.1259072
• Log P: 1.2877406
• 摩尔折射率: 109.9477 cm^3
• 极化性: 39.042927 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: 1.04
• LOG S: -2.78
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 3