7-(4-methyl-1H-pyrrole-2-carbonyl)-N-(oxolan-2-ylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 717454
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: c1(C(=O)N2CCc3c(ncnc3CC2)NCC2OCCC2)[nH]cc(c1)C
• Canonical SMILES: Cc1c[nH]c(c1)C(=O)N1CCc2c(CC1)ncnc2NCC1CCCO1
• InChI: InChI=1S/C19H25N5O2/c1-13-9-17(20-10-13)19(25)24-6-4-15-16(5-7-24)22-12-23-18(15)21-11-14-3-2-8-26-14/h9-10,12,14,20H,2-8,11H2,1H3,(H,21,22,23)
• InChIKey: ZQGAKJBOBLMSHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(4-methyl-1H-pyrrole-2-carbonyl)-N-(oxolan-2-ylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: 7-(4-methyl-1H-pyrrole-2-carbonyl)-N-(oxolan-2-ylmethyl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: 7-[(4-methyl-1H-pyrrol-2-yl)carbonyl]-N-(tetrahydrofuran-2-ylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 14.740007
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3746741
• LogD (pH = 7.4): 1.4289663
• Log P: 1.4297055
• 摩尔折射率: 102.133 cm^3
• 极化性: 37.40346 Å^3
• 极化表面积: 83.14 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: -0.4
• LOG S: -2.76
• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 4