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

• ChemBase编号: 403804
• 分子式: C16H28N6O
• 平均质量: 320.43312
• 单一同位素质量: 320.23245955
• SMILES: n1c(c2c(nc1N)CCNCC2)NCCN1CCC(CC1)CO
• Canonical SMILES: OCC1CCN(CC1)CCNc1nc(N)nc2c1CCNCC2
• InChI: InChI=1S/C16H28N6O/c17-16-20-14-2-6-18-5-1-13(14)15(21-16)19-7-10-22-8-3-12(11-23)4-9-22/h12,18,23H,1-11H2,(H3,17,19,20,21)
• InChIKey: WMKOEICQALNEHT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.463999
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): -6.469302
• LogD (pH = 7.4): -3.3890715
• Log P: -0.31914198
• 摩尔折射率: 95.1722 cm^3
• 极化性: 34.97668 Å^3
• 极化表面积: 99.33 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: 4
• Log P: 0.18
• LOG S: -0.68
• 极化表面积: 99.33 Å^2
• 可自由旋转的化学键: 5