N-ethyl-1-{2-[(2-methoxyethyl)amino]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}pyrrolidine-3-carboxamide

• ChemBase编号: 480454
• 分子式: C18H30N6O2
• 平均质量: 362.4698
• 单一同位素质量: 362.24302423
• SMILES: c1(nc(nc2c1CCNCC2)NCCOC)N1CC(C(=O)NCC)CC1
• Canonical SMILES: COCCNc1nc(N2CCC(C2)C(=O)NCC)c2c(n1)CCNCC2
• InChI: InChI=1S/C18H30N6O2/c1-3-20-17(25)13-6-10-24(12-13)16-14-4-7-19-8-5-15(14)22-18(23-16)21-9-11-26-2/h13,19H,3-12H2,1-2H3,(H,20,25)(H,21,22,23)
• InChIKey: ZEAVBZFUGQWWIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-1-{2-[(2-methoxyethyl)amino]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}pyrrolidine-3-carboxamide
• IUPAC传统名: N-ethyl-1-{2-[(2-methoxyethyl)amino]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}pyrrolidine-3-carboxamide
• 别名: N-ethyl-1-{2-[(2-methoxyethyl)amino]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl}pyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.178038
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -3.1717246
• LogD (pH = 7.4): -1.8329239
• Log P: 0.3315383
• 摩尔折射率: 104.4769 cm^3
• 极化性: 38.43416 Å^3
• 极化表面积: 91.41 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -1.34
• LOG S: -2.01
• 极化表面积: 91.41 Å^2
• 可自由旋转的化学键: 7