2-methyl-N-[2-methyl-2-(pyrrolidin-1-yl)propyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 849649
• 分子式: C17H29N5
• 平均质量: 303.44566
• 单一同位素质量: 303.24229595
• SMILES: c1(nc(nc2c1CCNCC2)C)NCC(N1CCCC1)(C)C
• Canonical SMILES: Cc1nc(NCC(N2CCCC2)(C)C)c2c(n1)CCNCC2
• InChI: InChI=1S/C17H29N5/c1-13-20-15-7-9-18-8-6-14(15)16(21-13)19-12-17(2,3)22-10-4-5-11-22/h18H,4-12H2,1-3H3,(H,19,20,21)
• InChIKey: SBVPNNHSSUYKBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-[2-methyl-2-(pyrrolidin-1-yl)propyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: 2-methyl-N-[2-methyl-2-(pyrrolidin-1-yl)propyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: 2-methyl-N-(2-methyl-2-pyrrolidin-1-ylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 19.81564
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -5.089654
• LogD (pH = 7.4): -2.304919
• Log P: 1.5848899
• 摩尔折射率: 93.2059 cm^3
• 极化性: 34.9789 Å^3
• 极化表面积: 53.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.44
• LOG S: -2.49
• 极化表面积: 53.08 Å^2
• 可自由旋转的化学键: 4