N-methyl-N-{1-[2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]pyrrolidin-3-yl}acetamide

• ChemBase编号: 367841
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: c1(nc(nc2c1CCNC2)c1ccncc1)N1CC(N(C(=O)C)C)CC1
• Canonical SMILES: CC(=O)N(C1CCN(C1)c1nc(nc2c1CCNC2)c1ccncc1)C
• InChI: InChI=1S/C19H24N6O/c1-13(26)24(2)15-6-10-25(12-15)19-16-5-9-21-11-17(16)22-18(23-19)14-3-7-20-8-4-14/h3-4,7-8,15,21H,5-6,9-12H2,1-2H3
• InChIKey: LNZNCIZQKDXPSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{1-[2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]pyrrolidin-3-yl}acetamide
• IUPAC传统名: N-methyl-N-{1-[2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]pyrrolidin-3-yl}acetamide
• 别名: N-methyl-N-[1-(2-pyridin-4-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)pyrrolidin-3-yl]acetamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.5690116
• LogD (pH = 7.4): 0.18893398
• Log P: 0.982282
• 摩尔折射率: 111.6109 cm^3
• 极化性: 38.66376 Å^3
• 极化表面积: 74.25 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: -1.33
• LOG S: -1.94
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 3