N-{1-[2-(ethoxymethyl)-7-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]pyrrolidin-3-yl}acetamide

• ChemBase编号: 385989
• 分子式: C18H29N5O2
• 平均质量: 347.45516
• 单一同位素质量: 347.23212519
• SMILES: c1(c2c(nc(n1)COCC)CCN(CC2)C)N1CC(NC(=O)C)CC1
• Canonical SMILES: CCOCc1nc(N2CCC(C2)NC(=O)C)c2c(n1)CCN(CC2)C
• InChI: InChI=1S/C18H29N5O2/c1-4-25-12-17-20-16-7-9-22(3)8-6-15(16)18(21-17)23-10-5-14(11-23)19-13(2)24/h14H,4-12H2,1-3H3,(H,19,24)
• InChIKey: KRJAOTMPBCMLCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[2-(ethoxymethyl)-7-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]pyrrolidin-3-yl}acetamide
• IUPAC传统名: N-{1-[2-(ethoxymethyl)-7-methyl-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-yl]pyrrolidin-3-yl}acetamide
• 别名: N-{1-[2-(ethoxymethyl)-7-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]pyrrolidin-3-yl}acetamide

理论计算性质

JChem

• Acid pKa: 15.297099
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.6425357
• LogD (pH = 7.4): 0.1355162
• Log P: 0.856073
• 摩尔折射率: 99.2805 cm^3
• 极化性: 37.281075 Å^3
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.78
• LOG S: -2.4
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 5