N-ethyl-4-{[(1-hydroxycyclohexyl)methyl]amino}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-7-carboxamide

• ChemBase编号: 864931
• 分子式: C18H29N5O2
• 平均质量: 347.45516
• 单一同位素质量: 347.23212519
• SMILES: c12c(ncnc1CCN(C(=O)NCC)CC2)NCC1(O)CCCCC1
• Canonical SMILES: CCNC(=O)N1CCc2c(CC1)c(ncn2)NCC1(O)CCCCC1
• InChI: InChI=1S/C18H29N5O2/c1-2-19-17(24)23-10-6-14-15(7-11-23)21-13-22-16(14)20-12-18(25)8-4-3-5-9-18/h13,25H,2-12H2,1H3,(H,19,24)(H,20,21,22)
• InChIKey: MQWGMPOVEGYLDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-4-{[(1-hydroxycyclohexyl)methyl]amino}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-7-carboxamide
• IUPAC传统名: N-ethyl-4-{[(1-hydroxycyclohexyl)methyl]amino}-5H,6H,8H,9H-pyrimido[4,5-d]azepine-7-carboxamide
• 别名: N-ethyl-4-{[(1-hydroxycyclohexyl)methyl]amino}-5,6,8,9-tetrahydro-7H-pyrimido[4,5-d]azepine-7-carboxamide

理论计算性质

JChem

• Acid pKa: 14.20142
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.868776
• LogD (pH = 7.4): 0.9227761
• Log P: 0.9235111
• 摩尔折射率: 99.0484 cm^3
• 极化性: 36.980507 Å^3
• 极化表面积: 90.38 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.94
• LOG S: -3.39
• 极化表面积: 90.38 Å^2
• 可自由旋转的化学键: 4