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

• ChemBase编号: 591402
• 分子式: C18H27N7O
• 平均质量: 357.45328
• 单一同位素质量: 357.22770852
• SMILES: n1c(c2c(nc1N(C)C)CCN(C2)Cc1ncc[nH]1)N1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)c1nc(nc2c1CN(CC2)Cc1[nH]ccn1)N(C)C
• InChI: InChI=1S/C18H27N7O/c1-23(2)18-21-15-5-8-24(12-16-19-6-7-20-16)11-14(15)17(22-18)25-9-3-13(26)4-10-25/h6-7,13,26H,3-5,8-12H2,1-2H3,(H,19,20)
• InChIKey: ZVNJNXLRVXWSRZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.617
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.754059
• LogD (pH = 7.4): 0.5001334
• Log P: 0.5474046
• 摩尔折射率: 103.7322 cm^3
• 极化性: 38.098717 Å^3
• 极化表面积: 84.41 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: 0.66
• LOG S: -1.36
• 极化表面积: 84.41 Å^2
• 可自由旋转的化学键: 4