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

• ChemBase编号: 376984
• 分子式: C17H29N5O
• 平均质量: 319.44506
• 单一同位素质量: 319.23721057
• SMILES: c1(nc(nc2c1CCNCC2)C)NCCN1C(CO)CCCC1
• Canonical SMILES: OCC1CCCCN1CCNc1nc(C)nc2c1CCNCC2
• InChI: InChI=1S/C17H29N5O/c1-13-20-16-6-8-18-7-5-15(16)17(21-13)19-9-11-22-10-3-2-4-14(22)12-23/h14,18,23H,2-12H2,1H3,(H,19,20,21)
• InChIKey: PDGCGJRVRLVCEE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.112638
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -5.291351
• LogD (pH = 7.4): -2.303007
• Log P: 0.80845934
• 摩尔折射率: 94.7124 cm^3
• 极化性: 35.59627 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: 1.21
• LOG S: -1.55
• 极化表面积: 73.31 Å^2
• 可自由旋转的化学键: 5