1-[2-(dimethylamino)-4-[(1H-imidazol-2-ylmethyl)(methyl)amino]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethan-1-one

• ChemBase编号: 496975
• 分子式: C16H23N7O
• 平均质量: 329.40012
• 单一同位素质量: 329.19640839
• SMILES: n1c(c2c(nc1N(C)C)CN(C(=O)C)CC2)N(Cc1ncc[nH]1)C
• Canonical SMILES: CC(=O)N1CCc2c(C1)nc(nc2N(Cc1ncc[nH]1)C)N(C)C
• InChI: InChI=1S/C16H23N7O/c1-11(24)23-8-5-12-13(9-23)19-16(21(2)3)20-15(12)22(4)10-14-17-6-7-18-14/h6-7H,5,8-10H2,1-4H3,(H,17,18)
• InChIKey: STKWOXPIXSEKAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(dimethylamino)-4-[(1H-imidazol-2-ylmethyl)(methyl)amino]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethan-1-one
• IUPAC传统名: 1-[2-(dimethylamino)-4-[(1H-imidazol-2-ylmethyl)(methyl)amino]-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
• 别名: 7-acetyl-N~4~-(1H-imidazol-2-ylmethyl)-N~2~,N~2~,N~4~-trimethyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 12.608431
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.6069125
• LogD (pH = 7.4): 0.4717963
• Log P: 0.5078878
• 摩尔折射率: 94.3347 cm^3
• 极化性: 34.297493 Å^3
• 极化表面积: 81.25 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: 4
• 质子供体: 1
• Log P: 0.49
• LOG S: -2.02
• 极化表面积: 81.25 Å^2
• 可自由旋转的化学键: 4