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

• ChemBase编号: 428809
• 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)C)CC2)N1CCC(C(N2CCCC2)C)CC1
• Canonical SMILES: CC(=O)N1CCc2c(C1)nc(nc2N1CCC(CC1)C(N1CCCC1)C)C
• InChI: InChI=1S/C21H33N5O/c1-15(24-9-4-5-10-24)18-6-11-25(12-7-18)21-19-8-13-26(17(3)27)14-20(19)22-16(2)23-21/h15,18H,4-14H2,1-3H3
• InChIKey: KDHFEWKPEZUGQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methyl-4-{4-[1-(pyrrolidin-1-yl)ethyl]piperidin-1-yl}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl)ethan-1-one
• IUPAC传统名: 1-(2-methyl-4-{4-[1-(pyrrolidin-1-yl)ethyl]piperidin-1-yl}-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl)ethanone
• 别名: 7-acetyl-2-methyl-4-[4-(1-pyrrolidin-1-ylethyl)piperidin-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): -1.726197
• LogD (pH = 7.4): -1.0530984
• Log P: 2.0675733
• 摩尔折射率: 109.919 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: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.44
• LOG S: -3.14
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 3