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

• ChemBase编号: 513951
• 分子式: C22H36N6O
• 平均质量: 400.56084
• 单一同位素质量: 400.2950598
• SMILES: c1(c2c(nc(n1)C)CN(C(=O)C)CC2)N1CCN(CCCN2CCCC2)CCC1
• Canonical SMILES: CC(=O)N1CCc2c(C1)nc(nc2N1CCCN(CC1)CCCN1CCCC1)C
• InChI: InChI=1S/C22H36N6O/c1-18-23-21-17-28(19(2)29)14-7-20(21)22(24-18)27-13-6-12-26(15-16-27)11-5-10-25-8-3-4-9-25/h3-17H2,1-2H3
• InChIKey: IYOJGEVYKVEROV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methyl-4-{4-[3-(pyrrolidin-1-yl)propyl]-1,4-diazepan-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-[3-(pyrrolidin-1-yl)propyl]-1,4-diazepan-1-yl}-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl)ethanone
• 别名: 7-acetyl-2-methyl-4-[4-(3-pyrrolidin-1-ylpropyl)-1,4-diazepan-1-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -4.108893
• LogD (pH = 7.4): -1.4708899
• Log P: 1.1689513
• 摩尔折射率: 119.0311 cm^3
• 极化性: 44.815533 Å^3
• 极化表面积: 55.81 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: 5
• 质子供体: 0
• Log P: 1.12
• LOG S: -3.08
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 5