N-methyl-N-{[2-(pyrrolidin-1-ylmethyl)phenyl]methyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 664922
• 分子式: C21H29N5
• 平均质量: 351.48846
• 单一同位素质量: 351.24229595
• SMILES: c1(c2c(ncn1)CCNCC2)N(Cc1c(CN2CCCC2)cccc1)C
• Canonical SMILES: CN(c1ncnc2c1CCNCC2)Cc1ccccc1CN1CCCC1
• InChI: InChI=1S/C21H29N5/c1-25(21-19-8-10-22-11-9-20(19)23-16-24-21)14-17-6-2-3-7-18(17)15-26-12-4-5-13-26/h2-3,6-7,16,22H,4-5,8-15H2,1H3
• InChIKey: OWYJWKHTGAOMKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[2-(pyrrolidin-1-ylmethyl)phenyl]methyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: N-methyl-N-{[2-(pyrrolidin-1-ylmethyl)phenyl]methyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: N-methyl-N-[2-(pyrrolidin-1-ylmethyl)benzyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.7411427
• LogD (pH = 7.4): -1.1680547
• Log P: 2.740626
• 摩尔折射率: 108.8955 cm^3
• 极化性: 40.974594 Å^3
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.14
• LOG S: -2.58
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 5