N-(cyclopent-3-en-1-yl)-2-methyl-7-(4-methyl-1H-pyrrole-2-carbonyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 412630
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: c1(c2c(nc(n1)C)CCN(C(=O)c1[nH]cc(c1)C)CC2)NC1CC=CC1
• Canonical SMILES: Cc1c[nH]c(c1)C(=O)N1CCc2c(CC1)nc(nc2NC1CC=CC1)C
• InChI: InChI=1S/C20H25N5O/c1-13-11-18(21-12-13)20(26)25-9-7-16-17(8-10-25)22-14(2)23-19(16)24-15-5-3-4-6-15/h3-4,11-12,15,21H,5-10H2,1-2H3,(H,22,23,24)
• InChIKey: FDIPOKSICOJKGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclopent-3-en-1-yl)-2-methyl-7-(4-methyl-1H-pyrrole-2-carbonyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: N-(cyclopent-3-en-1-yl)-2-methyl-7-(4-methyl-1H-pyrrole-2-carbonyl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: N-cyclopent-3-en-1-yl-2-methyl-7-[(4-methyl-1H-pyrrol-2-yl)carbonyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 14.740117
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0746868
• LogD (pH = 7.4): 2.4631891
• Log P: 2.4713356
• 摩尔折射率: 106.0325 cm^3
• 极化性: 38.214794 Å^3
• 极化表面积: 73.91 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: 3
• 质子供体: 2
• Log P: 1.19
• LOG S: -2.78
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 3