2-(cyclopropylmethyl)-N-(2-methoxyethyl)-7-(pyrazin-2-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 765679
• 分子式: C19H26N6O
• 平均质量: 354.44934
• 单一同位素质量: 354.21680948
• SMILES: c12c(nc(nc1CCN(c1nccnc1)CC2)CC1CC1)NCCOC
• Canonical SMILES: COCCNc1nc(CC2CC2)nc2c1CCN(CC2)c1cnccn1
• InChI: InChI=1S/C19H26N6O/c1-26-11-8-22-19-15-4-9-25(18-13-20-6-7-21-18)10-5-16(15)23-17(24-19)12-14-2-3-14/h6-7,13-14H,2-5,8-12H2,1H3,(H,22,23,24)
• InChIKey: QAVDHAGEYCBNSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopropylmethyl)-N-(2-methoxyethyl)-7-(pyrazin-2-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: 2-(cyclopropylmethyl)-N-(2-methoxyethyl)-7-(pyrazin-2-yl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: 2-(cyclopropylmethyl)-N-(2-methoxyethyl)-7-pyrazin-2-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 19.341316
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.2568753
• LogD (pH = 7.4): 1.9700977
• Log P: 1.9942144
• 摩尔折射率: 103.3995 cm^3
• 极化性: 37.88493 Å^3
• 极化表面积: 76.06 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.86
• LOG S: -3.37
• 极化表面积: 76.06 Å^2
• 可自由旋转的化学键: 7