1-[4-(2,5-dihydro-1H-pyrrol-1-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-7-carbonyl]cyclopropane-1-carboxamide

• ChemBase编号: 527220
• 分子式: C17H21N5O2
• 平均质量: 327.38094
• 单一同位素质量: 327.16952494
• SMILES: C1(C(=O)N2CCc3c(N4CC=CC4)ncnc3CC2)(CC1)C(=O)N
• Canonical SMILES: NC(=O)C1(CC1)C(=O)N1CCc2c(CC1)ncnc2N1CC=CC1
• InChI: InChI=1S/C17H21N5O2/c18-15(23)17(5-6-17)16(24)22-9-3-12-13(4-10-22)19-11-20-14(12)21-7-1-2-8-21/h1-2,11H,3-10H2,(H2,18,23)
• InChIKey: BONGFLPHAYFTAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2,5-dihydro-1H-pyrrol-1-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-7-carbonyl]cyclopropane-1-carboxamide
• IUPAC传统名: 1-[4-(2,5-dihydropyrrol-1-yl)-5H,6H,8H,9H-pyrimido[4,5-d]azepine-7-carbonyl]cyclopropane-1-carboxamide
• 别名: 1-{[4-(2,5-dihydro-1H-pyrrol-1-yl)-5,6,8,9-tetrahydro-7H-pyrimido[4,5-d]azepin-7-yl]carbonyl}cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.254937
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.31617236
• LogD (pH = 7.4): 0.35463867
• Log P: 0.3551523
• 摩尔折射率: 91.5543 cm^3
• 极化性: 33.63707 Å^3
• 极化表面积: 92.42 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -1.2
• LOG S: -1.87
• 极化表面积: 92.42 Å^2
• 可自由旋转的化学键: 3