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

• ChemBase编号: 372975
• 分子式: C19H29N7O
• 平均质量: 371.47986
• 单一同位素质量: 371.24335858
• SMILES: n1c(c2c(nc1N(C)C)CCN(C2)Cc1n(ccn1)C)N1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)c1nc(nc2c1CN(CC2)Cc1nccn1C)N(C)C
• InChI: InChI=1S/C19H29N7O/c1-23(2)19-21-16-6-8-25(13-17-20-7-11-24(17)3)12-15(16)18(22-19)26-9-4-14(27)5-10-26/h7,11,14,27H,4-6,8-10,12-13H2,1-3H3
• InChIKey: SKHWIPHFJAIWSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(dimethylamino)-6-[(1-methyl-1H-imidazol-2-yl)methyl]-5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-4-yl]piperidin-4-ol
• IUPAC传统名: 1-[2-(dimethylamino)-6-[(1-methylimidazol-2-yl)methyl]-5H,7H,8H-pyrido[4,3-d]pyrimidin-4-yl]piperidin-4-ol
• 别名: 1-{2-(dimethylamino)-6-[(1-methyl-1H-imidazol-2-yl)methyl]-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: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.46070036
• LogD (pH = 7.4): 0.7295365
• Log P: 0.7710806
• 摩尔折射率: 108.6289 cm^3
• 极化性: 39.856613 Å^3
• 极化表面积: 73.55 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: 1
• Log P: 0.9
• LOG S: -1.67
• 极化表面积: 73.55 Å^2
• 可自由旋转的化学键: 4