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

• ChemBase编号: 325721
• 分子式: C18H26N6O2
• 平均质量: 358.43804
• 单一同位素质量: 358.2117241
• SMILES: c1(nc(nc2c1CCNCC2)NCCOC)NC(c1cnccc1)CO
• Canonical SMILES: COCCNc1nc2CCNCCc2c(n1)NC(c1cccnc1)CO
• InChI: InChI=1S/C18H26N6O2/c1-26-10-9-21-18-23-15-5-8-19-7-4-14(15)17(24-18)22-16(12-25)13-3-2-6-20-11-13/h2-3,6,11,16,19,25H,4-5,7-10,12H2,1H3,(H2,21,22,23,24)
• InChIKey: WERWHGNAOXBATA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.839531
• 质子受体: 8
• 质子供体: 4
• LogD (pH = 5.5): -3.575244
• LogD (pH = 7.4): -2.1542263
• Log P: 0.014747465
• 摩尔折射率: 103.5659 cm^3
• 极化性: 38.04763 Å^3
• 极化表面积: 104.22 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 4
• Log P: -1.57
• LOG S: 0.45
• 极化表面积: 104.22 Å^2
• 可自由旋转的化学键: 8