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

• ChemBase编号: 644167
• 分子式: C16H27N5O
• 平均质量: 305.41848
• 单一同位素质量: 305.22156051
• SMILES: c12c(ncnc1CCNCC2)NCCN1CC(CO)CCC1
• Canonical SMILES: OCC1CCCN(C1)CCNc1ncnc2c1CCNCC2
• InChI: InChI=1S/C16H27N5O/c22-11-13-2-1-8-21(10-13)9-7-18-16-14-3-5-17-6-4-15(14)19-12-20-16/h12-13,17,22H,1-11H2,(H,18,19,20)
• InChIKey: OEBFEQQPQUVTSK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.431463
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -6.073299
• LogD (pH = 7.4): -3.2108653
• Log P: -0.12744534
• 摩尔折射率: 90.427 cm^3
• 极化性: 33.832333 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: 0.02
• LOG S: -0.44
• 极化表面积: 73.31 Å^2
• 可自由旋转的化学键: 5