[1-({[2-(pyridin-3-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]amino}methyl)cyclobutyl]methanol

• ChemBase编号: 439944
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: n1c(nc2c(c1NCC1(CO)CCC1)CCNCC2)c1cnccc1
• Canonical SMILES: OCC1(CCC1)CNc1nc(nc2c1CCNCC2)c1cccnc1
• InChI: InChI=1S/C19H25N5O/c25-13-19(6-2-7-19)12-22-18-15-4-9-20-10-5-16(15)23-17(24-18)14-3-1-8-21-11-14/h1,3,8,11,20,25H,2,4-7,9-10,12-13H2,(H,22,23,24)
• InChIKey: SSOXRKMSDUDQCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-({[2-(pyridin-3-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]amino}methyl)cyclobutyl]methanol
• IUPAC传统名: [1-({[2-(pyridin-3-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]amino}methyl)cyclobutyl]methanol
• 别名: (1-{[(2-pyridin-3-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]methyl}cyclobutyl)methanol

理论计算性质

JChem

• Acid pKa: 15.071041
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.6971203
• LogD (pH = 7.4): -0.50713044
• Log P: 1.6002996
• 摩尔折射率: 109.9344 cm^3
• 极化性: 38.00116 Å^3
• 极化表面积: 82.96 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: 3
• Log P: 0.39
• LOG S: -1.0
• 极化表面积: 82.96 Å^2
• 可自由旋转的化学键: 5