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

• ChemBase编号: 346358
• 分子式: C20H33N5O
• 平均质量: 359.50892
• 单一同位素质量: 359.2685107
• SMILES: c1(c2c(nc(n1)C)CCN(CC2)C1CNCCC1)NCC1(CO)CCC1
• Canonical SMILES: OCC1(CCC1)CNc1nc(C)nc2c1CCN(CC2)C1CCCNC1
• InChI: InChI=1S/C20H33N5O/c1-15-23-18-6-11-25(16-4-2-9-21-12-16)10-5-17(18)19(24-15)22-13-20(14-26)7-3-8-20/h16,21,26H,2-14H2,1H3,(H,22,23,24)
• InChIKey: HOHHBDMLYGSRID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-({[2-methyl-7-(piperidin-3-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]amino}methyl)cyclobutyl]methanol
• IUPAC传统名: [1-({[2-methyl-7-(piperidin-3-yl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-yl]amino}methyl)cyclobutyl]methanol
• 别名: (1-{[(2-methyl-7-piperidin-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: 15.071043
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.7688556
• LogD (pH = 7.4): -1.0571274
• Log P: 1.4273785
• 摩尔折射率: 106.5349 cm^3
• 极化性: 40.391823 Å^3
• 极化表面积: 73.31 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: 1.54
• LOG S: -2.13
• 极化表面积: 73.31 Å^2
• 可自由旋转的化学键: 5