N-(1-{2-[(2-methoxyethyl)amino]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperidin-4-yl)acetamide

• ChemBase编号: 383754
• 分子式: C18H30N6O2
• 平均质量: 362.4698
• 单一同位素质量: 362.24302423
• SMILES: c1(nc(nc2c1CCNCC2)NCCOC)N1CCC(NC(=O)C)CC1
• Canonical SMILES: COCCNc1nc(N2CCC(CC2)NC(=O)C)c2c(n1)CCNCC2
• InChI: InChI=1S/C18H30N6O2/c1-13(25)21-14-5-10-24(11-6-14)17-15-3-7-19-8-4-16(15)22-18(23-17)20-9-12-26-2/h14,19H,3-12H2,1-2H3,(H,21,25)(H,20,22,23)
• InChIKey: WZFVBWGDAYPQFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{2-[(2-methoxyethyl)amino]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperidin-4-yl)acetamide
• IUPAC传统名: N-(1-{2-[(2-methoxyethyl)amino]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperidin-4-yl)acetamide
• 别名: N-(1-{2-[(2-methoxyethyl)amino]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl}piperidin-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.176534
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -3.7028348
• LogD (pH = 7.4): -2.3611274
• Log P: -0.19642815
• 摩尔折射率: 104.2081 cm^3
• 极化性: 38.434174 Å^3
• 极化表面积: 91.41 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -1.42
• LOG S: -1.94
• 极化表面积: 91.41 Å^2
• 可自由旋转的化学键: 6