N-cyclopropyl-7-(quinoline-5-carbonyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 685697
• 分子式: C21H21N5O
• 平均质量: 359.42434
• 单一同位素质量: 359.17461032
• SMILES: C(=O)(N1CCc2c(ncnc2CC1)NC1CC1)c1c2c(nccc2)ccc1
• Canonical SMILES: O=C(c1cccc2c1cccn2)N1CCc2c(CC1)ncnc2NC1CC1
• InChI: InChI=1S/C21H21N5O/c27-21(16-3-1-5-18-15(16)4-2-10-22-18)26-11-8-17-19(9-12-26)23-13-24-20(17)25-14-6-7-14/h1-5,10,13-14H,6-9,11-12H2,(H,23,24,25)
• InChIKey: WPEDXEHDCUPFLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-7-(quinoline-5-carbonyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: N-cyclopropyl-7-(quinoline-5-carbonyl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: N-cyclopropyl-7-(quinolin-5-ylcarbonyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 19.20377
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0651653
• LogD (pH = 7.4): 2.12028
• Log P: 2.121029
• 摩尔折射率: 105.3333 cm^3
• 极化性: 40.1502 Å^3
• 极化表面积: 71.01 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: 1.38
• LOG S: -3.0
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 3