N-[(1-cyclopropanecarbonylpiperidin-4-yl)methyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 503068
• 分子式: C18H27N5O
• 平均质量: 329.43988
• 单一同位素质量: 329.22156051
• SMILES: C(=O)(N1CCC(CNc2c3c(ncn2)CCNCC3)CC1)C1CC1
• Canonical SMILES: O=C(N1CCC(CC1)CNc1ncnc2c1CCNCC2)C1CC1
• InChI: InChI=1S/C18H27N5O/c24-18(14-1-2-14)23-9-5-13(6-10-23)11-20-17-15-3-7-19-8-4-16(15)21-12-22-17/h12-14,19H,1-11H2,(H,20,21,22)
• InChIKey: HPOHPQNQKYZFFA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.6567779
• LogD (pH = 7.4): -1.5559845
• Log P: 0.5277905
• 摩尔折射率: 95.9039 cm^3
• 极化性: 35.853657 Å^3
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.65
• LOG S: -2.16
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 4