1-{7-[(3E)-pent-3-enoyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperidine-3-carboxamide

• ChemBase编号: 603440
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: c1(c2c(ncn1)CCN(C(=O)C/C=C/C)CC2)N1CC(C(=O)N)CCC1
• Canonical SMILES: C/C=C/CC(=O)N1CCc2c(CC1)ncnc2N1CCCC(C1)C(=O)N
• InChI: InChI=1S/C19H27N5O2/c1-2-3-6-17(25)23-10-7-15-16(8-11-23)21-13-22-19(15)24-9-4-5-14(12-24)18(20)26/h2-3,13-14H,4-12H2,1H3,(H2,20,26)/b3-2+
• InChIKey: XIIGDQCWLSKTRU-NSCUHMNNSA-N

名称和登记号

名称

• IUPAC标准名: 1-{7-[(3E)-pent-3-enoyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperidine-3-carboxamide
• IUPAC传统名: 1-{7-[(3E)-pent-3-enoyl]-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperidine-3-carboxamide
• 别名: 1-{7-[(3E)-pent-3-enoyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl}piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.802455
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8842595
• LogD (pH = 7.4): 0.92813826
• Log P: 0.9287281
• 摩尔折射率: 102.7607 cm^3
• 极化性: 38.028034 Å^3
• 极化表面积: 92.42 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: 1
• Log P: 0.33
• LOG S: -3.4
• 极化表面积: 92.42 Å^2
• 可自由旋转的化学键: 4