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

• ChemBase编号: 346880
• 分子式: C19H26N6O
• 平均质量: 354.44934
• 单一同位素质量: 354.21680948
• SMILES: c12c(nc(nc1CN(C(=O)C)CC2)C)NCC1(Cn2c(ncc2)C)CC1
• Canonical SMILES: CC(=O)N1CCc2c(C1)nc(nc2NCC1(CC1)Cn1ccnc1C)C
• InChI: InChI=1S/C19H26N6O/c1-13-22-17-10-24(15(3)26)8-4-16(17)18(23-13)21-11-19(5-6-19)12-25-9-7-20-14(25)2/h7,9H,4-6,8,10-12H2,1-3H3,(H,21,22,23)
• InChIKey: DHRHMFNOPMZANF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-methyl-4-[({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)amino]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl}ethan-1-one
• IUPAC传统名: 1-{2-methyl-4-[({1-[(2-methylimidazol-1-yl)methyl]cyclopropyl}methyl)amino]-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl}ethanone
• 别名: 7-acetyl-2-methyl-N-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.414257
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.44166642
• LogD (pH = 7.4): 0.6216593
• Log P: 0.8750766
• 摩尔折射率: 101.659 cm^3
• 极化性: 37.707474 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.43
• LOG S: -2.15
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5