1-cyclopentanecarbonyl-N-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperidin-4-amine

• ChemBase编号: 606285
• 分子式: C19H29N5O
• 平均质量: 343.46646
• 单一同位素质量: 343.23721057
• SMILES: c1(c2c(ncn1)CCNCC2)NC1CCN(C(=O)C2CCCC2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)Nc1ncnc2c1CCNCC2)C1CCCC1
• InChI: InChI=1S/C19H29N5O/c25-19(14-3-1-2-4-14)24-11-7-15(8-12-24)23-18-16-5-9-20-10-6-17(16)21-13-22-18/h13-15,20H,1-12H2,(H,21,22,23)
• InChIKey: UTWBKWXFLMHUJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentanecarbonyl-N-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperidin-4-amine
• IUPAC传统名: 1-cyclopentanecarbonyl-N-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperidin-4-amine
• 别名: N-[1-(cyclopentylcarbonyl)piperidin-4-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 19.723019
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.2275274
• LogD (pH = 7.4): -1.1266317
• Log P: 0.9563271
• 摩尔折射率: 100.2879 cm^3
• 极化性: 37.692936 Å^3
• 极化表面积: 70.15 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: 2
• Log P: 1.41
• LOG S: -2.91
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 3