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

• ChemBase编号: 861161
• 分子式: C17H29N5O2
• 平均质量: 335.44446
• 单一同位素质量: 335.23212519
• SMILES: c1(nc(nc2c1CCNCC2)NCCOC)N1CC(CO)CCC1
• Canonical SMILES: COCCNc1nc(N2CCCC(C2)CO)c2c(n1)CCNCC2
• InChI: InChI=1S/C17H29N5O2/c1-24-10-8-19-17-20-15-5-7-18-6-4-14(15)16(21-17)22-9-2-3-13(11-22)12-23/h13,18,23H,2-12H2,1H3,(H,19,20,21)
• InChIKey: FQIYGCPKVMOMRD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.172235
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -2.9115095
• LogD (pH = 7.4): -1.5708481
• Log P: 0.59376454
• 摩尔折射率: 97.826 cm^3
• 极化性: 35.993763 Å^3
• 极化表面积: 82.54 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.75
• LOG S: 0.002
• 极化表面积: 82.54 Å^2
• 可自由旋转的化学键: 6