1-[4-(3-aminopyrrolidin-1-yl)-2-(pyridin-2-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethan-1-one

• ChemBase编号: 859871
• 分子式: C18H22N6O
• 平均质量: 338.40688
• 单一同位素质量: 338.18550935
• SMILES: c1(nc(nc2c1CCN(C2)C(=O)C)c1ncccc1)N1CC(CC1)N
• Canonical SMILES: NC1CCN(C1)c1nc(nc2c1CCN(C2)C(=O)C)c1ccccn1
• InChI: InChI=1S/C18H22N6O/c1-12(25)23-9-6-14-16(11-23)21-17(15-4-2-3-7-20-15)22-18(14)24-8-5-13(19)10-24/h2-4,7,13H,5-6,8-11,19H2,1H3
• InChIKey: FVGIJYMYNWOQCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(3-aminopyrrolidin-1-yl)-2-(pyridin-2-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethan-1-one
• IUPAC传统名: 1-[4-(3-aminopyrrolidin-1-yl)-2-(pyridin-2-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
• 别名: 1-(7-acetyl-2-pyridin-2-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.204418
• LogD (pH = 7.4): -1.3863318
• Log P: 0.9774942
• 摩尔折射率: 106.4643 cm^3
• 极化性: 36.9074 Å^3
• 极化表面积: 88.24 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.67
• LOG S: -2.4
• 极化表面积: 88.24 Å^2
• 可自由旋转的化学键: 2