4-[4-({[1-(hydroxymethyl)cyclobutyl]methyl}amino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-yl]benzamide

• ChemBase编号: 440992
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: n1c(c2c(nc1c1ccc(C(=O)N)cc1)CNCC2)NCC1(CO)CCC1
• Canonical SMILES: OCC1(CCC1)CNc1nc(nc2c1CCNC2)c1ccc(cc1)C(=O)N
• InChI: InChI=1S/C20H25N5O2/c21-17(27)13-2-4-14(5-3-13)18-24-16-10-22-9-6-15(16)19(25-18)23-11-20(12-26)7-1-8-20/h2-5,22,26H,1,6-12H2,(H2,21,27)(H,23,24,25)
• InChIKey: AWDVUSGGEYKIEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-({[1-(hydroxymethyl)cyclobutyl]methyl}amino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-yl]benzamide
• IUPAC传统名: 4-[4-({[1-(hydroxymethyl)cyclobutyl]methyl}amino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-yl]benzamide
• 别名: 4-[4-({[1-(hydroxymethyl)cyclobutyl]methyl}amino)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]benzamide

理论计算性质

JChem

• Acid pKa: 13.962743
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -1.133326
• LogD (pH = 7.4): 0.6220714
• Log P: 1.420959
• 摩尔折射率: 116.4703 cm^3
• 极化性: 39.962612 Å^3
• 极化表面积: 113.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 4
• Log P: 0.02
• LOG S: -3.21
• 极化表面积: 113.16 Å^2
• 可自由旋转的化学键: 6