N-cyclopentyl-2-methyl-4-(morpholin-4-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-7-carboxamide

• ChemBase编号: 605834
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: c1(c2c(nc(n1)C)CCN(C(=O)NC1CCCC1)CC2)N1CCOCC1
• Canonical SMILES: O=C(N1CCc2c(CC1)nc(nc2N1CCOCC1)C)NC1CCCC1
• InChI: InChI=1S/C19H29N5O2/c1-14-20-17-7-9-24(19(25)22-15-4-2-3-5-15)8-6-16(17)18(21-14)23-10-12-26-13-11-23/h15H,2-13H2,1H3,(H,22,25)
• InChIKey: ICZABHGLJKYTSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-2-methyl-4-(morpholin-4-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-7-carboxamide
• IUPAC传统名: N-cyclopentyl-2-methyl-4-(morpholin-4-yl)-5H,6H,8H,9H-pyrimido[4,5-d]azepine-7-carboxamide
• 别名: N-cyclopentyl-2-methyl-4-morpholin-4-yl-5,6,8,9-tetrahydro-7H-pyrimido[4,5-d]azepine-7-carboxamide

理论计算性质

JChem

• Acid pKa: 14.91484
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.630644
• LogD (pH = 7.4): 1.9529439
• Log P: 1.9591037
• 摩尔折射率: 101.4506 cm^3
• 极化性: 38.091633 Å^3
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.36
• LOG S: -2.98
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 2