1-[2-(ethoxymethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]-N-ethylpyrrolidine-3-carboxamide

• ChemBase编号: 500169
• 分子式: C18H29N5O2
• 平均质量: 347.45516
• 单一同位素质量: 347.23212519
• SMILES: c1(N2CC(C(=O)NCC)CC2)c2c(nc(n1)COCC)CCNCC2
• Canonical SMILES: CCOCc1nc2CCNCCc2c(n1)N1CCC(C1)C(=O)NCC
• InChI: InChI=1S/C18H29N5O2/c1-3-20-18(24)13-7-10-23(11-13)17-14-5-8-19-9-6-15(14)21-16(22-17)12-25-4-2/h13,19H,3-12H2,1-2H3,(H,20,24)
• InChIKey: WYVIESYLLPTRHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(ethoxymethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]-N-ethylpyrrolidine-3-carboxamide
• IUPAC传统名: 1-[2-(ethoxymethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]-N-ethylpyrrolidine-3-carboxamide
• 别名: 1-[2-(ethoxymethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]-N-ethylpyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.2902975
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.2900598
• LogD (pH = 7.4): -1.0865297
• Log P: 0.98667943
• 摩尔折射率: 99.12 cm^3
• 极化性: 37.28111 Å^3
• 极化表面积: 79.38 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.44
• LOG S: -2.67
• 极化表面积: 79.38 Å^2
• 可自由旋转的化学键: 6