N-{[1-(ethoxymethyl)cyclopropyl]methyl}-7-(pyrimidin-2-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 697192
• 分子式: C19H26N6O
• 平均质量: 354.44934
• 单一同位素质量: 354.21680948
• SMILES: c12c(ncnc1CCN(c1ncccn1)CC2)NCC1(CC1)COCC
• Canonical SMILES: CCOCC1(CC1)CNc1ncnc2c1CCN(CC2)c1ncccn1
• InChI: InChI=1S/C19H26N6O/c1-2-26-13-19(6-7-19)12-22-17-15-4-10-25(18-20-8-3-9-21-18)11-5-16(15)23-14-24-17/h3,8-9,14H,2,4-7,10-13H2,1H3,(H,22,23,24)
• InChIKey: PCRXZARAGLZUOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(ethoxymethyl)cyclopropyl]methyl}-7-(pyrimidin-2-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: N-{[1-(ethoxymethyl)cyclopropyl]methyl}-7-(pyrimidin-2-yl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: N-{[1-(ethoxymethyl)cyclopropyl]methyl}-7-pyrimidin-2-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.6685506
• LogD (pH = 7.4): 1.9361134
• Log P: 1.9408783
• 摩尔折射率: 103.9825 cm^3
• 极化性: 37.96444 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: 2.57
• LOG S: -3.98
• 极化表面积: 76.06 Å^2
• 可自由旋转的化学键: 7