1-[2-methyl-4-(pyrrolidin-1-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-3-(3-methylpiperidin-1-yl)propan-1-one

• ChemBase编号: 744007
• 分子式: C21H33N5O
• 平均质量: 371.51962
• 单一同位素质量: 371.2685107
• SMILES: c1(c2c(nc(n1)C)CN(C(=O)CCN1CC(CCC1)C)CC2)N1CCCC1
• Canonical SMILES: CC1CCCN(C1)CCC(=O)N1CCc2c(C1)nc(nc2N1CCCC1)C
• InChI: InChI=1S/C21H33N5O/c1-16-6-5-9-24(14-16)12-8-20(27)26-13-7-18-19(15-26)22-17(2)23-21(18)25-10-3-4-11-25/h16H,3-15H2,1-2H3
• InChIKey: RHLUTZAXMDFCIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-methyl-4-(pyrrolidin-1-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-3-(3-methylpiperidin-1-yl)propan-1-one
• IUPAC传统名: 1-[2-methyl-4-(pyrrolidin-1-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]-3-(3-methylpiperidin-1-yl)propan-1-one
• 别名: 2-methyl-7-[3-(3-methylpiperidin-1-yl)propanoyl]-4-pyrrolidin-1-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.1872894
• LogD (pH = 7.4): 0.28911364
• Log P: 2.4519882
• 摩尔折射率: 109.9731 cm^3
• 极化性: 41.447018 Å^3
• 极化表面积: 52.57 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: 0
• Log P: 2.26
• LOG S: -3.84
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4